Molecule SMILES: CC(C)(CC1CO1)C#N
Rotational constants A, B, C (GHz): 3.15099, 0.9431, 0.90456
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1380.9774
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -403.14706
Internal energy at 298.15 K (Hartree): -403.137155
Enthalpy at 298.15 K (Hartree): -403.13621
Free energy at 298.15 K (Hartree): -403.182201
Heat capacity at 298.15 K (cal/mol K): 36.074
Atomization energy at 0 K (kcal/mol): -1925.3312714171
Atomization energy at 298.15 K (kcal/mol): -1936.8912422151
Atomization enthalpy at 298.15 K (kcal/mol): -1948.152518729
Atomization free energy at 298.15 K (kcal/mol): -1791.1340792041