Molecule SMILES: OC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 3.2788, 1.8279, 1.48849
Dipole moment mu (Debye): 4.2714
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 871.2253
Zero-point vibrational energy (Hartree): 0.118902
Internal energy at 0 K (Hartree): -362.648614
Internal energy at 298.15 K (Hartree): -362.641226
Enthalpy at 298.15 K (Hartree): -362.640282
Free energy at 298.15 K (Hartree): -362.680096
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1517.0852111791
Atomization energy at 298.15 K (kcal/mol): -1525.7812309011
Atomization enthalpy at 298.15 K (kcal/mol): -1534.078782408
Atomization free energy at 298.15 K (kcal/mol): -1416.461005484