Molecule SMILES: C(CN=COC=O)C=O
Rotational constants A, B, C (GHz): 9.11755, 0.44268, 0.43548
Dipole moment mu (Debye): 2.4079
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 2331.1971
Zero-point vibrational energy (Hartree): 0.120556
Internal energy at 0 K (Hartree): -475.043513
Internal energy at 298.15 K (Hartree): -475.033733
Enthalpy at 298.15 K (Hartree): -475.032789
Free energy at 298.15 K (Hartree): -475.080229
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1587.6881312961
Atomization energy at 298.15 K (kcal/mol): -1595.771074725
Atomization enthalpy at 298.15 K (kcal/mol): -1604.660994728
Atomization free energy at 298.15 K (kcal/mol): -1480.709141958