Molecule SMILES: CC1(CN=CO1)C=O
Rotational constants A, B, C (GHz): 3.37373, 1.82109, 1.63736
Dipole moment mu (Debye): 2.3652
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 838.0946
Zero-point vibrational energy (Hartree): 0.117806
Internal energy at 0 K (Hartree): -399.823811
Internal energy at 298.15 K (Hartree): -399.816139
Enthalpy at 298.15 K (Hartree): -399.815195
Free energy at 298.15 K (Hartree): -399.856582
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1490.347052689
Atomization energy at 298.15 K (kcal/mol): -1498.8642323461
Atomization enthalpy at 298.15 K (kcal/mol): -1507.161783853
Atomization free energy at 298.15 K (kcal/mol): -1390.275682423