Molecule SMILES: O=CC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.83444, 1.05366, 1.01035
Dipole moment mu (Debye): 4.5233
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1143.1511
Zero-point vibrational energy (Hartree): 0.099349
Internal energy at 0 K (Hartree): -436.649839
Internal energy at 298.15 K (Hartree): -436.642019
Enthalpy at 298.15 K (Hartree): -436.641075
Free energy at 298.15 K (Hartree): -436.682704
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1477.6726259071
Atomization energy at 298.15 K (kcal/mol): -1485.209008997
Atomization enthalpy at 298.15 K (kcal/mol): -1492.91293699
Atomization free energy at 298.15 K (kcal/mol): -1381.904084854