Molecule SMILES: OC1(C=CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.2926, 1.59089, 1.36449
Dipole moment mu (Debye): 4.7531
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 993.5756
Zero-point vibrational energy (Hartree): 0.0993
Internal energy at 0 K (Hartree): -436.708968
Internal energy at 298.15 K (Hartree): -436.700587
Enthalpy at 298.15 K (Hartree): -436.699643
Free energy at 298.15 K (Hartree): -436.742603
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1514.7766055681
Atomization energy at 298.15 K (kcal/mol): -1521.9609561091
Atomization enthalpy at 298.15 K (kcal/mol): -1529.664884102
Atomization free energy at 298.15 K (kcal/mol): -1419.491246445