Molecule SMILES: CC1(CC=O)NC1CO
Rotational constants A, B, C (GHz): 3.32881, 0.87711, 0.78188
Dipole moment mu (Debye): 3.0065
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1489.8951
Zero-point vibrational energy (Hartree): 0.168571
Internal energy at 0 K (Hartree): -440.263247
Internal energy at 298.15 K (Hartree): -440.253013
Enthalpy at 298.15 K (Hartree): -440.252069
Free energy at 298.15 K (Hartree): -440.299642
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1861.563806837
Atomization energy at 298.15 K (kcal/mol): -1872.9166996651
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1786036881
Atomization free energy at 298.15 K (kcal/mol): -1727.8974872381