Molecule SMILES: CC1C(=O)NC2CC12C
Rotational constants A, B, C (GHz): 2.50581, 1.59491, 1.19486
Dipole moment mu (Debye): 3.5447
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1105.4883
Zero-point vibrational energy (Hartree): 0.171477
Internal energy at 0 K (Hartree): -403.192853
Internal energy at 298.15 K (Hartree): -403.184162
Enthalpy at 298.15 K (Hartree): -403.183218
Free energy at 298.15 K (Hartree): -403.225725
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1954.066791054
Atomization energy at 298.15 K (kcal/mol): -1966.388557778
Atomization enthalpy at 298.15 K (kcal/mol): -1977.650461801
Atomization free energy at 298.15 K (kcal/mol): -1818.44578092