Molecule SMILES: CCC1C(C)C1C(N)=O
Rotational constants A, B, C (GHz): 1.81265, 1.41908, 1.05068
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1304.972
Zero-point vibrational energy (Hartree): 0.193142
Internal energy at 0 K (Hartree): -404.384104
Internal energy at 298.15 K (Hartree): -404.373466
Enthalpy at 298.15 K (Hartree): -404.372522
Free energy at 298.15 K (Hartree): -404.419988
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -2073.7358948991
Atomization energy at 298.15 K (kcal/mol): -2086.6130070881
Atomization enthalpy at 298.15 K (kcal/mol): -2099.060903121
Atomization free energy at 298.15 K (kcal/mol): -1926.6339801011