Molecule SMILES: CC1C2C3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.67269, 1.68636, 1.33199
Dipole moment mu (Debye): 4.6231
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 983.9952
Zero-point vibrational energy (Hartree): 0.123974
Internal energy at 0 K (Hartree): -400.692594
Internal energy at 298.15 K (Hartree): -400.685129
Enthalpy at 298.15 K (Hartree): -400.684184
Free energy at 298.15 K (Hartree): -400.724399
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1640.8350060511
Atomization energy at 298.15 K (kcal/mol): -1650.3718878331
Atomization enthalpy at 298.15 K (kcal/mol): -1659.261180327
Atomization free energy at 298.15 K (kcal/mol): -1531.286367358