Molecule SMILES: OCC1(CN=CO1)C=O
Rotational constants A, B, C (GHz): 2.78508, 1.37684, 1.19969
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1057.5605
Zero-point vibrational energy (Hartree): 0.123817
Internal energy at 0 K (Hartree): -475.036435
Internal energy at 298.15 K (Hartree): -475.028148
Enthalpy at 298.15 K (Hartree): -475.027204
Free energy at 298.15 K (Hartree): -475.069707
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1583.246622594
Atomization energy at 298.15 K (kcal/mol): -1592.26643696
Atomization enthalpy at 298.15 K (kcal/mol): -1601.156356963
Atomization free energy at 298.15 K (kcal/mol): -1474.10649226