Molecule SMILES: O=CC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.6255, 1.42745, 1.10925
Dipole moment mu (Debye): 3.5885
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1066.8963
Zero-point vibrational energy (Hartree): 0.099911
Internal energy at 0 K (Hartree): -436.656729
Internal energy at 298.15 K (Hartree): -436.64891
Enthalpy at 298.15 K (Hartree): -436.647966
Free energy at 298.15 K (Hartree): -436.689494
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1481.9961629171
Atomization energy at 298.15 K (kcal/mol): -1489.533173516
Atomization enthalpy at 298.15 K (kcal/mol): -1497.237101509
Atomization free energy at 298.15 K (kcal/mol): -1386.164870964