Molecule SMILES: O=CNCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.53969, 1.18152, 0.89677
Dipole moment mu (Debye): 3.4738
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1266.9033
Zero-point vibrational energy (Hartree): 0.122329
Internal energy at 0 K (Hartree): -475.029316
Internal energy at 298.15 K (Hartree): -475.020303
Enthalpy at 298.15 K (Hartree): -475.019359
Free energy at 298.15 K (Hartree): -475.064239
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1578.779386023
Atomization energy at 298.15 K (kcal/mol): -1587.343628855
Atomization enthalpy at 298.15 K (kcal/mol): -1596.233548858
Atomization free energy at 298.15 K (kcal/mol): -1470.675273048