Molecule SMILES: OC1CC=CN(C1)C=O
Rotational constants A, B, C (GHz): 3.32915, 1.12509, 0.8711
Dipole moment mu (Debye): 3.8028
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1286.0002
Zero-point vibrational energy (Hartree): 0.148984
Internal energy at 0 K (Hartree): -439.124235
Internal energy at 298.15 K (Hartree): -439.115897
Enthalpy at 298.15 K (Hartree): -439.114953
Free energy at 298.15 K (Hartree): -439.157223
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1774.675145643
Atomization energy at 298.15 K (kcal/mol): -1785.440690047
Atomization enthalpy at 298.15 K (kcal/mol): -1795.51660206
Atomization free energy at 298.15 K (kcal/mol): -1652.241864653