Molecule SMILES: CC1CC1(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.31814, 1.22393, 1.02272
Dipole moment mu (Debye): 3.3932
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1272.1393
Zero-point vibrational energy (Hartree): 0.168635
Internal energy at 0 K (Hartree): -403.150277
Internal energy at 298.15 K (Hartree): -403.140014
Enthalpy at 298.15 K (Hartree): -403.13907
Free energy at 298.15 K (Hartree): -403.185384
Heat capacity at 298.15 K (cal/mol K): 37.374
Atomization energy at 0 K (kcal/mol): -1927.3499678701
Atomization energy at 298.15 K (kcal/mol): -1938.6852904461
Atomization enthalpy at 298.15 K (kcal/mol): -1949.947194469
Atomization free energy at 298.15 K (kcal/mol): -1793.1314403511