Molecule SMILES: OC1C2CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.49299, 1.62603, 1.22365
Dipole moment mu (Debye): 4.6623
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1050.1912
Zero-point vibrational energy (Hartree): 0.149483
Internal energy at 0 K (Hartree): -401.951933
Internal energy at 298.15 K (Hartree): -401.944069
Enthalpy at 298.15 K (Hartree): -401.943125
Free energy at 298.15 K (Hartree): -401.984071
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1803.2299426881
Atomization energy at 298.15 K (kcal/mol): -1814.2935538671
Atomization enthalpy at 298.15 K (kcal/mol): -1824.36946588
Atomization free energy at 298.15 K (kcal/mol): -1680.5193027201