Molecule SMILES: CC(O)CC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.36132, 1.1219, 0.94529
Dipole moment mu (Debye): 4.903
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1349.0699
Zero-point vibrational energy (Hartree): 0.169342
Internal energy at 0 K (Hartree): -403.155219
Internal energy at 298.15 K (Hartree): -403.145322
Enthalpy at 298.15 K (Hartree): -403.144378
Free energy at 298.15 K (Hartree): -403.190376
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1930.4511173481
Atomization energy at 298.15 K (kcal/mol): -1942.0161082181
Atomization enthalpy at 298.15 K (kcal/mol): -1953.278012241
Atomization free energy at 298.15 K (kcal/mol): -1796.263965279