Molecule SMILES: O=CC1OCC1CC#N
Rotational constants A, B, C (GHz): 2.66646, 1.13814, 0.84688
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1290.4845
Zero-point vibrational energy (Hartree): 0.122653
Internal energy at 0 K (Hartree): -437.880783
Internal energy at 298.15 K (Hartree): -437.871859
Enthalpy at 298.15 K (Hartree): -437.870915
Free energy at 298.15 K (Hartree): -437.916145
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1622.2494444891
Atomization energy at 298.15 K (kcal/mol): -1630.870163131
Atomization enthalpy at 298.15 K (kcal/mol): -1639.7600831341
Atomization free energy at 298.15 K (kcal/mol): -1514.676831637