Molecule SMILES: OC12CC3(OC1C23)C#N
Rotational constants A, B, C (GHz): 4.35241, 1.25033, 1.13924
Dipole moment mu (Debye): 4.556
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1032.7659
Zero-point vibrational energy (Hartree): 0.100073
Internal energy at 0 K (Hartree): -436.613722
Internal energy at 298.15 K (Hartree): -436.606509
Enthalpy at 298.15 K (Hartree): -436.605565
Free energy at 298.15 K (Hartree): -436.645179
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1455.0088833541
Atomization energy at 298.15 K (kcal/mol): -1462.9261644071
Atomization enthalpy at 298.15 K (kcal/mol): -1470.6300924
Atomization free energy at 298.15 K (kcal/mol): -1358.356809629