Molecule SMILES: CC(C)C1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.10081, 0.87912, 0.82701
Dipole moment mu (Debye): 4.4839
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1452.5367
Zero-point vibrational energy (Hartree): 0.169764
Internal energy at 0 K (Hartree): -403.150758
Internal energy at 298.15 K (Hartree): -403.141131
Enthalpy at 298.15 K (Hartree): -403.140187
Free energy at 298.15 K (Hartree): -403.186093
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -1927.6517996991
Atomization energy at 298.15 K (kcal/mol): -1939.3862179991
Atomization enthalpy at 298.15 K (kcal/mol): -1950.648122022
Atomization free energy at 298.15 K (kcal/mol): -1793.5763442321