Molecule SMILES: C1CC1(C#N)C2(CC2)O
Rotational constants A, B, C (GHz): 2.19529, 1.72219, 1.14476
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1093.7629
Zero-point vibrational energy (Hartree): 0.146608
Internal energy at 0 K (Hartree): -401.932796
Internal energy at 298.15 K (Hartree): -401.924056
Enthalpy at 298.15 K (Hartree): -401.923112
Free energy at 298.15 K (Hartree): -401.966113
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1791.2213029551
Atomization energy at 298.15 K (kcal/mol): -1801.7352162501
Atomization enthalpy at 298.15 K (kcal/mol): -1811.811128263
Atomization free energy at 298.15 K (kcal/mol): -1669.250496098