Molecule SMILES: COC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.4185, 1.24749, 0.87762
Dipole moment mu (Debye): 2.0826
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1277.6009
Zero-point vibrational energy (Hartree): 0.122217
Internal energy at 0 K (Hartree): -437.889208
Internal energy at 298.15 K (Hartree): -437.88018
Enthalpy at 298.15 K (Hartree): -437.879236
Free energy at 298.15 K (Hartree): -437.923757
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1627.5362078141
Atomization energy at 298.15 K (kcal/mol): -1636.0916655201
Atomization enthalpy at 298.15 K (kcal/mol): -1644.981585523
Atomization free energy at 298.15 K (kcal/mol): -1519.4534301451