Molecule SMILES: CC1CC1C(N)=O
Rotational constants A, B, C (GHz): 4.43512, 1.98202, 1.78638
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 778.3064
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -325.807685
Internal energy at 298.15 K (Hartree): -325.799975
Enthalpy at 298.15 K (Hartree): -325.799031
Free energy at 298.15 K (Hartree): -325.83934
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1520.409126352
Atomization energy at 298.15 K (kcal/mol): -1529.7910134111
Atomization enthalpy at 298.15 K (kcal/mol): -1538.682188432
Atomization free energy at 298.15 K (kcal/mol): -1415.6496363471