Molecule SMILES: CC(C)CC1CC1(C)O
Rotational constants A, B, C (GHz): 3.2104, 0.78232, 0.72465
Dipole moment mu (Debye): 1.2085
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1723.8897
Zero-point vibrational energy (Hartree): 0.226015
Internal energy at 0 K (Hartree): -389.489101
Internal energy at 298.15 K (Hartree): -389.477971
Enthalpy at 298.15 K (Hartree): -389.477026
Free energy at 298.15 K (Hartree): -389.525182
Heat capacity at 298.15 K (cal/mol K): 41.932
Atomization energy at 0 K (kcal/mol): -2287.8840088021
Atomization energy at 298.15 K (kcal/mol): -2303.1186723041
Atomization enthalpy at 298.15 K (kcal/mol): -2317.344928843
Atomization free energy at 298.15 K (kcal/mol): -2121.157377538