Molecule SMILES: CC1CC(=O)NC=C1C
Rotational constants A, B, C (GHz): 2.81904, 1.30113, 0.92255
Dipole moment mu (Debye): 3.3112
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1276.8455
Zero-point vibrational energy (Hartree): 0.171732
Internal energy at 0 K (Hartree): -403.212922
Internal energy at 298.15 K (Hartree): -403.203995
Enthalpy at 298.15 K (Hartree): -403.20305
Free energy at 298.15 K (Hartree): -403.246335
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1966.660269175
Atomization energy at 298.15 K (kcal/mol): -1978.8339437751
Atomization enthalpy at 298.15 K (kcal/mol): -1990.095220289
Atomization free energy at 298.15 K (kcal/mol): -1831.37874141