Molecule SMILES: OCC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.69888, 1.24562, 1.01901
Dipole moment mu (Debye): 4.0593
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1172.1609
Zero-point vibrational energy (Hartree): 0.123471
Internal energy at 0 K (Hartree): -437.84194
Internal energy at 298.15 K (Hartree): -437.833461
Enthalpy at 298.15 K (Hartree): -437.832517
Free energy at 298.15 K (Hartree): -437.875534
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1597.8751124021
Atomization energy at 298.15 K (kcal/mol): -1606.7750725491
Atomization enthalpy at 298.15 K (kcal/mol): -1615.664992552
Atomization free energy at 298.15 K (kcal/mol): -1489.1930636381