Molecule SMILES: N#CC1C2CC1C2=O
Rotational constants A, B, C (GHz): 6.41014, 1.40406, 1.34472
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 878.1395
Zero-point vibrational energy (Hartree): 0.096375
Internal energy at 0 K (Hartree): -361.437052
Internal energy at 298.15 K (Hartree): -361.430665
Enthalpy at 298.15 K (Hartree): -361.429721
Free energy at 298.15 K (Hartree): -361.467666
Heat capacity at 298.15 K (cal/mol K): 23.949
Atomization energy at 0 K (kcal/mol): -1384.670772035
Atomization energy at 298.15 K (kcal/mol): -1392.217822778
Atomization enthalpy at 298.15 K (kcal/mol): -1399.329382275
Atomization free energy at 298.15 K (kcal/mol): -1296.8728503