Molecule SMILES: CC(C)(C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.09307, 1.57467, 1.21239
Dipole moment mu (Debye): 3.8649
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1137.1082
Zero-point vibrational energy (Hartree): 0.167964
Internal energy at 0 K (Hartree): -403.148012
Internal energy at 298.15 K (Hartree): -403.138098
Enthalpy at 298.15 K (Hartree): -403.137154
Free energy at 298.15 K (Hartree): -403.182229
Heat capacity at 298.15 K (cal/mol K): 37.168
Atomization energy at 0 K (kcal/mol): -1925.9286599851
Atomization energy at 298.15 K (kcal/mol): -1937.4829832021
Atomization enthalpy at 298.15 K (kcal/mol): -1948.744887225
Atomization free energy at 298.15 K (kcal/mol): -1791.1516494561