Molecule SMILES: CC12CC1(CC2=O)C#N
Rotational constants A, B, C (GHz): 2.80197, 1.34329, 1.13631
Dipole moment mu (Debye): 2.6182
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1098.7185
Zero-point vibrational energy (Hartree): 0.123347
Internal energy at 0 K (Hartree): -400.763844
Internal energy at 298.15 K (Hartree): -400.755434
Enthalpy at 298.15 K (Hartree): -400.754489
Free energy at 298.15 K (Hartree): -400.796977
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1685.5450223011
Atomization energy at 298.15 K (kcal/mol): -1694.4889080781
Atomization enthalpy at 298.15 K (kcal/mol): -1703.378200572
Atomization free energy at 298.15 K (kcal/mol): -1576.8297155601