Molecule SMILES: CCC1CC1NC=O
Rotational constants A, B, C (GHz): 3.13881, 1.38109, 1.09064
Dipole moment mu (Debye): 3.417
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1140.3822
Zero-point vibrational energy (Hartree): 0.164973
Internal energy at 0 K (Hartree): -365.078805
Internal energy at 298.15 K (Hartree): -365.06986
Enthalpy at 298.15 K (Hartree): -365.068916
Free energy at 298.15 K (Hartree): -365.113137
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1786.34869557
Atomization energy at 298.15 K (kcal/mol): -1797.6218947551
Atomization enthalpy at 298.15 K (kcal/mol): -1808.291430282
Atomization free energy at 298.15 K (kcal/mol): -1660.7709669811