Molecule SMILES: CC1CC(C)(CC#N)O1
Rotational constants A, B, C (GHz): 2.94189, 1.07197, 0.9429
Dipole moment mu (Debye): 5.2675
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1329.6217
Zero-point vibrational energy (Hartree): 0.169042
Internal energy at 0 K (Hartree): -403.163853
Internal energy at 298.15 K (Hartree): -403.154201
Enthalpy at 298.15 K (Hartree): -403.153257
Free energy at 298.15 K (Hartree): -403.198786
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1935.8690300541
Atomization energy at 298.15 K (kcal/mol): -1947.5877606291
Atomization enthalpy at 298.15 K (kcal/mol): -1958.849664652
Atomization free energy at 298.15 K (kcal/mol): -1801.5413159691