Molecule SMILES: CC(C)C1(C)CC1CO
Rotational constants A, B, C (GHz): 2.39325, 1.05766, 0.85683
Dipole moment mu (Debye): 1.4268
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1492.1385
Zero-point vibrational energy (Hartree): 0.226907
Internal energy at 0 K (Hartree): -389.473747
Internal energy at 298.15 K (Hartree): -389.462694
Enthalpy at 298.15 K (Hartree): -389.461749
Free energy at 298.15 K (Hartree): -389.509498
Heat capacity at 298.15 K (cal/mol K): 41.627
Atomization energy at 0 K (kcal/mol): -2278.2492356161
Atomization energy at 298.15 K (kcal/mol): -2293.5322173111
Atomization enthalpy at 298.15 K (kcal/mol): -2307.75847385
Atomization free energy at 298.15 K (kcal/mol): -2111.3155263821