Molecule SMILES: NC12CC(OC1)C2C#N
Rotational constants A, B, C (GHz): 2.44705, 1.66959, 1.36575
Dipole moment mu (Debye): 5.7518
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 994.0029
Zero-point vibrational energy (Hartree): 0.137792
Internal energy at 0 K (Hartree): -417.991577
Internal energy at 298.15 K (Hartree): -417.983904
Enthalpy at 298.15 K (Hartree): -417.98296
Free energy at 298.15 K (Hartree): -418.023484
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1679.50273814
Atomization energy at 298.15 K (kcal/mol): -1689.797023285
Atomization enthalpy at 298.15 K (kcal/mol): -1699.279939293
Atomization free energy at 298.15 K (kcal/mol): -1563.02451756