Molecule SMILES: CC1CC(O)(C#N)C1C
Rotational constants A, B, C (GHz): 1.98292, 1.43043, 1.35319
Dipole moment mu (Debye): 3.0613
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1137.512
Zero-point vibrational energy (Hartree): 0.169195
Internal energy at 0 K (Hartree): -403.158348
Internal energy at 298.15 K (Hartree): -403.148586
Enthalpy at 298.15 K (Hartree): -403.147641
Free energy at 298.15 K (Hartree): -403.19241
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -1932.4145930091
Atomization energy at 298.15 K (kcal/mol): -1944.0642975941
Atomization enthalpy at 298.15 K (kcal/mol): -1955.325574108
Atomization free energy at 298.15 K (kcal/mol): -1797.540318585