Molecule SMILES: NC12CC1C1OC21C#N
Rotational constants A, B, C (GHz): 2.77247, 1.66159, 1.20505
Dipole moment mu (Debye): 3.2437
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1000.9162
Zero-point vibrational energy (Hartree): 0.112271
Internal energy at 0 K (Hartree): -416.730191
Internal energy at 298.15 K (Hartree): -416.722572
Enthalpy at 298.15 K (Hartree): -416.721628
Free energy at 298.15 K (Hartree): -416.762063
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1515.82329058
Atomization energy at 298.15 K (kcal/mol): -1524.3743557231
Atomization enthalpy at 298.15 K (kcal/mol): -1532.671279721
Atomization free energy at 298.15 K (kcal/mol): -1412.694068957