Molecule SMILES: O=CC1OC1CCC#N
Rotational constants A, B, C (GHz): 3.88128, 0.69124, 0.61908
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1696.019
Zero-point vibrational energy (Hartree): 0.122085
Internal energy at 0 K (Hartree): -437.883553
Internal energy at 298.15 K (Hartree): -437.874393
Enthalpy at 298.15 K (Hartree): -437.873449
Free energy at 298.15 K (Hartree): -437.919141
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1623.9876444191
Atomization energy at 298.15 K (kcal/mol): -1632.460270937
Atomization enthalpy at 298.15 K (kcal/mol): -1641.35019094
Atomization free energy at 298.15 K (kcal/mol): -1516.556848601