Molecule SMILES: CC(=O)N1CC1CO
Rotational constants A, B, C (GHz): 3.70748, 1.39001, 1.08032
Dipole moment mu (Debye): 4.0789
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1094.8886
Zero-point vibrational energy (Hartree): 0.140338
Internal energy at 0 K (Hartree): -400.997838
Internal energy at 298.15 K (Hartree): -400.988882
Enthalpy at 298.15 K (Hartree): -400.987938
Free energy at 298.15 K (Hartree): -401.032209
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1599.207941518
Atomization energy at 298.15 K (kcal/mol): -1608.696505107
Atomization enthalpy at 298.15 K (kcal/mol): -1618.180048624
Atomization free energy at 298.15 K (kcal/mol): -1486.7696238801