Molecule SMILES: CC(=O)OC1CN=CO1
Rotational constants A, B, C (GHz): 4.20136, 0.98701, 0.94064
Dipole moment mu (Debye): 1.5096
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1273.6456
Zero-point vibrational energy (Hartree): 0.123782
Internal energy at 0 K (Hartree): -475.076434
Internal energy at 298.15 K (Hartree): -475.067928
Enthalpy at 298.15 K (Hartree): -475.066984
Free energy at 298.15 K (Hartree): -475.111199
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1608.3463550851
Atomization energy at 298.15 K (kcal/mol): -1617.22874498
Atomization enthalpy at 298.15 K (kcal/mol): -1626.118664983
Atomization free energy at 298.15 K (kcal/mol): -1500.143095688