Molecule SMILES: CC1(O)CC1(C)NC=O
Rotational constants A, B, C (GHz): 3.01917, 1.14265, 0.98208
Dipole moment mu (Debye): 4.0057
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1269.487
Zero-point vibrational energy (Hartree): 0.168023
Internal energy at 0 K (Hartree): -440.300926
Internal energy at 298.15 K (Hartree): -440.290713
Enthalpy at 298.15 K (Hartree): -440.289769
Free energy at 298.15 K (Hartree): -440.335672
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -1885.2077184481
Atomization energy at 298.15 K (kcal/mol): -1896.573788965
Atomization enthalpy at 298.15 K (kcal/mol): -1907.835692988
Atomization free energy at 298.15 K (kcal/mol): -1750.506636508