Molecule SMILES: CC1CC2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.56731, 1.69703, 1.24761
Dipole moment mu (Debye): 4.5874
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1035.4696
Zero-point vibrational energy (Hartree): 0.148684
Internal energy at 0 K (Hartree): -401.946572
Internal energy at 298.15 K (Hartree): -401.938784
Enthalpy at 298.15 K (Hartree): -401.93784
Free energy at 298.15 K (Hartree): -401.978632
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1799.8658669391
Atomization energy at 298.15 K (kcal/mol): -1810.9771688021
Atomization enthalpy at 298.15 K (kcal/mol): -1821.053080815
Atomization free energy at 298.15 K (kcal/mol): -1677.1062812691