Molecule SMILES: CC1=CCC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.02405, 1.42833, 1.00046
Dipole moment mu (Debye): 3.4129
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1147.4532
Zero-point vibrational energy (Hartree): 0.124302
Internal energy at 0 K (Hartree): -437.95026
Internal energy at 298.15 K (Hartree): -437.942065
Enthalpy at 298.15 K (Hartree): -437.941121
Free energy at 298.15 K (Hartree): -437.983572
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1665.8468872821
Atomization energy at 298.15 K (kcal/mol): -1674.9250599851
Atomization enthalpy at 298.15 K (kcal/mol): -1683.8149799881
Atomization free energy at 298.15 K (kcal/mol): -1556.98788098