Molecule SMILES: CC1(C)CC1C(O)C#N
Rotational constants A, B, C (GHz): 2.95016, 0.99448, 0.88572
Dipole moment mu (Debye): 3.8915
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1389.5929
Zero-point vibrational energy (Hartree): 0.168609
Internal energy at 0 K (Hartree): -403.150353
Internal energy at 298.15 K (Hartree): -403.140121
Enthalpy at 298.15 K (Hartree): -403.139177
Free energy at 298.15 K (Hartree): -403.185624
Heat capacity at 298.15 K (cal/mol K): 37.292
Atomization energy at 0 K (kcal/mol): -1927.3976585541
Atomization energy at 298.15 K (kcal/mol): -1938.7524339091
Atomization enthalpy at 298.15 K (kcal/mol): -1950.014337932
Atomization free energy at 298.15 K (kcal/mol): -1793.2820425111