Molecule SMILES: C1CCC(C1)(C#N)O
Rotational constants A, B, C (GHz): 3.75385, 1.52078, 1.48577
Dipole moment mu (Debye): 3.5882
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 928.2423
Zero-point vibrational energy (Hartree): 0.143182
Internal energy at 0 K (Hartree): -363.892389
Internal energy at 298.15 K (Hartree): -363.884562
Enthalpy at 298.15 K (Hartree): -363.883617
Free energy at 298.15 K (Hartree): -363.924941
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1669.71359774
Atomization energy at 298.15 K (kcal/mol): -1679.9112464991
Atomization enthalpy at 298.15 K (kcal/mol): -1689.394162507
Atomization free energy at 298.15 K (kcal/mol): -1556.3898649031