Molecule SMILES: CC1COCC(=O)N1
Rotational constants A, B, C (GHz): 3.20592, 1.86942, 1.25555
Dipole moment mu (Debye): 3.7843
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 958.7999
Zero-point vibrational energy (Hartree): 0.1436
Internal energy at 0 K (Hartree): -401.038644
Internal energy at 298.15 K (Hartree): -401.031047
Enthalpy at 298.15 K (Hartree): -401.030103
Free energy at 298.15 K (Hartree): -401.070582
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1624.8140737721
Atomization energy at 298.15 K (kcal/mol): -1635.155422092
Atomization enthalpy at 298.15 K (kcal/mol): -1644.638965609
Atomization free energy at 298.15 K (kcal/mol): -1510.849026737