Molecule SMILES: CC1(COCC1O)C#N
Rotational constants A, B, C (GHz): 2.16428, 1.62411, 1.30721
Dipole moment mu (Debye): 3.9136
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1053.3938
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -439.098148
Internal energy at 298.15 K (Hartree): -439.089003
Enthalpy at 298.15 K (Hartree): -439.088059
Free energy at 298.15 K (Hartree): -439.131975
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1758.3053183601
Atomization energy at 298.15 K (kcal/mol): -1768.564463001
Atomization enthalpy at 298.15 K (kcal/mol): -1778.640375014
Atomization free energy at 298.15 K (kcal/mol): -1636.398517421