Molecule SMILES: OC1C2CC1(CC#N)C2
Rotational constants A, B, C (GHz): 3.27656, 1.1224, 0.99645
Dipole moment mu (Debye): 2.989
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1212.6135
Zero-point vibrational energy (Hartree): 0.147952
Internal energy at 0 K (Hartree): -401.913357
Internal energy at 298.15 K (Hartree): -401.90506
Enthalpy at 298.15 K (Hartree): -401.904116
Free energy at 298.15 K (Hartree): -401.946706
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1779.0231555041
Atomization energy at 298.15 K (kcal/mol): -1789.8150552861
Atomization enthalpy at 298.15 K (kcal/mol): -1799.890967299
Atomization free energy at 298.15 K (kcal/mol): -1657.072428935