Molecule SMILES: NC1C2CC1(C#N)C2O
Rotational constants A, B, C (GHz): 1.98891, 1.65756, 1.24013
Dipole moment mu (Debye): 4.4056
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1075.2399
Zero-point vibrational energy (Hartree): 0.136907
Internal energy at 0 K (Hartree): -417.960419
Internal energy at 298.15 K (Hartree): -417.952102
Enthalpy at 298.15 K (Hartree): -417.951158
Free energy at 298.15 K (Hartree): -417.993007
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1659.950812718
Atomization energy at 298.15 K (kcal/mol): -1669.8409820671
Atomization enthalpy at 298.15 K (kcal/mol): -1679.323898075
Atomization free energy at 298.15 K (kcal/mol): -1543.899925767