Molecule SMILES: CC1CN(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.3044, 1.41698, 1.01748
Dipole moment mu (Debye): 5.5813
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1196.0424
Zero-point vibrational energy (Hartree): 0.14602
Internal energy at 0 K (Hartree): -439.102642
Internal energy at 298.15 K (Hartree): -439.093396
Enthalpy at 298.15 K (Hartree): -439.092452
Free energy at 298.15 K (Hartree): -439.137736
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1761.125343806
Atomization energy at 298.15 K (kcal/mol): -1771.321110038
Atomization enthalpy at 298.15 K (kcal/mol): -1781.397022051
Atomization free energy at 298.15 K (kcal/mol): -1640.01359677