Molecule SMILES: CC(C)CC1COCO1
Rotational constants A, B, C (GHz): 3.77596, 0.86426, 0.74601
Dipole moment mu (Debye): 1.2194
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1588.4573
Zero-point vibrational energy (Hartree): 0.205241
Internal energy at 0 K (Hartree): -425.434602
Internal energy at 298.15 K (Hartree): -425.4246
Enthalpy at 298.15 K (Hartree): -425.423656
Free energy at 298.15 K (Hartree): -425.470883
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2117.3521629621
Atomization energy at 298.15 K (kcal/mol): -2131.5169236191
Atomization enthalpy at 298.15 K (kcal/mol): -2144.557815657
Atomization free energy at 298.15 K (kcal/mol): -1963.8659715981