Molecule SMILES: CCC1(CC1C)NC=O
Rotational constants A, B, C (GHz): 1.71681, 1.48525, 1.07642
Dipole moment mu (Debye): 3.257
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1290.1213
Zero-point vibrational energy (Hartree): 0.192578
Internal energy at 0 K (Hartree): -404.371487
Internal energy at 298.15 K (Hartree): -404.361072
Enthalpy at 298.15 K (Hartree): -404.360127
Free energy at 298.15 K (Hartree): -404.407122
Heat capacity at 298.15 K (cal/mol K): 37.957
Atomization energy at 0 K (kcal/mol): -2065.8186138461
Atomization energy at 298.15 K (kcal/mol): -2078.8356605421
Atomization enthalpy at 298.15 K (kcal/mol): -2091.282929066
Atomization free energy at 298.15 K (kcal/mol): -1918.5604493071