Molecule SMILES: CC1CC(O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.54809, 1.18095, 0.85976
Dipole moment mu (Debye): 3.301
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1354.8978
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -403.184028
Internal energy at 298.15 K (Hartree): -403.17477
Enthalpy at 298.15 K (Hartree): -403.173826
Free energy at 298.15 K (Hartree): -403.218781
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1948.5290241291
Atomization energy at 298.15 K (kcal/mol): -1960.4949932501
Atomization enthalpy at 298.15 K (kcal/mol): -1971.756897273
Atomization free energy at 298.15 K (kcal/mol): -1814.088358424