Molecule SMILES: N=COCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.99749, 1.09947, 0.90456
Dipole moment mu (Debye): 4.7335
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1276.7815
Zero-point vibrational energy (Hartree): 0.12145
Internal energy at 0 K (Hartree): -474.993843
Internal energy at 298.15 K (Hartree): -474.984708
Enthalpy at 298.15 K (Hartree): -474.983764
Free energy at 298.15 K (Hartree): -475.028906
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1556.5197592661
Atomization energy at 298.15 K (kcal/mol): -1565.007446
Atomization enthalpy at 298.15 K (kcal/mol): -1573.897366003
Atomization free energy at 298.15 K (kcal/mol): -1448.503497551