Molecule SMILES: CC(=O)NC1(CC1)C
Rotational constants A, B, C (GHz): 3.77971, 1.33453, 1.2763
Dipole moment mu (Debye): 3.3059
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1075.0748
Zero-point vibrational energy (Hartree): 0.163683
Internal energy at 0 K (Hartree): -365.091173
Internal energy at 298.15 K (Hartree): -365.081898
Enthalpy at 298.15 K (Hartree): -365.080954
Free energy at 298.15 K (Hartree): -365.125879
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1794.109726882
Atomization energy at 298.15 K (kcal/mol): -1805.175848097
Atomization enthalpy at 298.15 K (kcal/mol): -1815.845383624
Atomization free energy at 298.15 K (kcal/mol): -1668.766686659