Molecule SMILES: CC1CCN1C(N)=O
Rotational constants A, B, C (GHz): 3.26181, 1.74872, 1.23524
Dipole moment mu (Debye): 3.5004
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 999.1352
Zero-point vibrational energy (Hartree): 0.154542
Internal energy at 0 K (Hartree): -381.155192
Internal energy at 298.15 K (Hartree): -381.146768
Enthalpy at 298.15 K (Hartree): -381.145824
Free energy at 298.15 K (Hartree): -381.188138
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1685.678054209
Atomization energy at 298.15 K (kcal/mol): -1696.3890053301
Atomization enthalpy at 298.15 K (kcal/mol): -1706.465544852
Atomization free energy at 298.15 K (kcal/mol): -1565.607972113