Molecule SMILES: CC(=N)OC(=O)C=O
Rotational constants A, B, C (GHz): 5.15659, 1.16892, 1.07456
Dipole moment mu (Debye): 3.7649
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1071.8133
Zero-point vibrational energy (Hartree): 0.092167
Internal energy at 0 K (Hartree): -435.765726
Internal energy at 298.15 K (Hartree): -435.757287
Enthalpy at 298.15 K (Hartree): -435.756343
Free energy at 298.15 K (Hartree): -435.799944
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1317.564959575
Atomization energy at 298.15 K (kcal/mol): -1323.823106832
Atomization enthalpy at 298.15 K (kcal/mol): -1330.934666329
Atomization free energy at 298.15 K (kcal/mol): -1231.516532932