Molecule SMILES: O=CC12OCC1C2C#N
Rotational constants A, B, C (GHz): 2.73594, 1.40699, 1.12704
Dipole moment mu (Debye): 3.9481
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1061.2824
Zero-point vibrational energy (Hartree): 0.099738
Internal energy at 0 K (Hartree): -436.657338
Internal energy at 298.15 K (Hartree): -436.64949
Enthalpy at 298.15 K (Hartree): -436.648546
Free energy at 298.15 K (Hartree): -436.690123
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1482.3783158981
Atomization energy at 298.15 K (kcal/mol): -1489.897128736
Atomization enthalpy at 298.15 K (kcal/mol): -1497.601056729
Atomization free energy at 298.15 K (kcal/mol): -1386.559574125