Molecule SMILES: CN=C1C(=O)COCO1
Rotational constants A, B, C (GHz): 2.58295, 1.5072, 0.99215
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1158.318
Zero-point vibrational energy (Hartree): 0.123462
Internal energy at 0 K (Hartree): -475.029831
Internal energy at 298.15 K (Hartree): -475.021244
Enthalpy at 298.15 K (Hartree): -475.0203
Free energy at 298.15 K (Hartree): -475.064452
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1579.1025531581
Atomization energy at 298.15 K (kcal/mol): -1587.934114824
Atomization enthalpy at 298.15 K (kcal/mol): -1596.824034827
Atomization free energy at 298.15 K (kcal/mol): -1470.8089324651