Molecule SMILES: O=COC1CC1CC#N
Rotational constants A, B, C (GHz): 4.04986, 0.75312, 0.69389
Dipole moment mu (Debye): 3.936
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1559.4944
Zero-point vibrational energy (Hartree): 0.12277
Internal energy at 0 K (Hartree): -437.901678
Internal energy at 298.15 K (Hartree): -437.892632
Enthalpy at 298.15 K (Hartree): -437.891688
Free energy at 298.15 K (Hartree): -437.937133
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1635.3612450441
Atomization energy at 298.15 K (kcal/mol): -1643.905407588
Atomization enthalpy at 298.15 K (kcal/mol): -1652.795327591
Atomization free energy at 298.15 K (kcal/mol): -1527.8469905291