Molecule SMILES: CN=COCC(=O)CO
Rotational constants A, B, C (GHz): 4.64925, 0.66454, 0.60222
Dipole moment mu (Debye): 5.0804
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1830.7752
Zero-point vibrational energy (Hartree): 0.143349
Internal energy at 0 K (Hartree): -476.210234
Internal energy at 298.15 K (Hartree): -476.19968
Enthalpy at 298.15 K (Hartree): -476.198736
Free energy at 298.15 K (Hartree): -476.247208
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -1691.9644393711
Atomization energy at 298.15 K (kcal/mol): -1701.3387963221
Atomization enthalpy at 298.15 K (kcal/mol): -1711.414708335
Atomization free energy at 298.15 K (kcal/mol): -1571.776385583