Molecule SMILES: CC1CC1CC(O)C#N
Rotational constants A, B, C (GHz): 3.33948, 0.81942, 0.71651
Dipole moment mu (Debye): 3.7061
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1595.1396
Zero-point vibrational energy (Hartree): 0.169444
Internal energy at 0 K (Hartree): -403.145525
Internal energy at 298.15 K (Hartree): -403.135465
Enthalpy at 298.15 K (Hartree): -403.134521
Free energy at 298.15 K (Hartree): -403.181449
Heat capacity at 298.15 K (cal/mol K): 36.214
Atomization energy at 0 K (kcal/mol): -1924.3680451021
Atomization energy at 298.15 K (kcal/mol): -1935.8307520051
Atomization enthalpy at 298.15 K (kcal/mol): -1947.092656028
Atomization free energy at 298.15 K (kcal/mol): -1790.6621924361