Molecule SMILES: O=CC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.12817, 1.71417, 1.08403
Dipole moment mu (Debye): 3.3149
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1098.2137
Zero-point vibrational energy (Hartree): 0.122603
Internal energy at 0 K (Hartree): -437.89295
Internal energy at 298.15 K (Hartree): -437.884473
Enthalpy at 298.15 K (Hartree): -437.883529
Free energy at 298.15 K (Hartree): -437.926763
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1629.884346492
Atomization energy at 298.15 K (kcal/mol): -1638.7855616571
Atomization enthalpy at 298.15 K (kcal/mol): -1647.67548166
Atomization free energy at 298.15 K (kcal/mol): -1521.339722199