Molecule SMILES: CC1(CN=CO1)OC=O
Rotational constants A, B, C (GHz): 3.07723, 1.20774, 1.0996
Dipole moment mu (Debye): 3.6327
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1133.6005
Zero-point vibrational energy (Hartree): 0.123053
Internal energy at 0 K (Hartree): -475.064859
Internal energy at 298.15 K (Hartree): -475.056486
Enthalpy at 298.15 K (Hartree): -475.055541
Free energy at 298.15 K (Hartree): -475.09828
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1601.0829384101
Atomization energy at 298.15 K (kcal/mol): -1610.048787002
Atomization enthalpy at 298.15 K (kcal/mol): -1618.9380794961
Atomization free energy at 298.15 K (kcal/mol): -1492.036306917