Molecule SMILES: CC(C)C1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.81833, 1.51593, 1.15929
Dipole moment mu (Debye): 4.5346
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1198.554
Zero-point vibrational energy (Hartree): 0.168781
Internal energy at 0 K (Hartree): -403.154814
Internal energy at 298.15 K (Hartree): -403.144702
Enthalpy at 298.15 K (Hartree): -403.143758
Free energy at 298.15 K (Hartree): -403.189443
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1930.1969762031
Atomization energy at 298.15 K (kcal/mol): -1941.6270526381
Atomization enthalpy at 298.15 K (kcal/mol): -1952.888956661
Atomization free energy at 298.15 K (kcal/mol): -1795.6784993821