Molecule SMILES: CC(C)CCC1(CC1)O
Rotational constants A, B, C (GHz): 3.2709, 0.73624, 0.66523
Dipole moment mu (Debye): 1.3646
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1823.368
Zero-point vibrational energy (Hartree): 0.226582
Internal energy at 0 K (Hartree): -389.487153
Internal energy at 298.15 K (Hartree): -389.476158
Enthalpy at 298.15 K (Hartree): -389.475214
Free energy at 298.15 K (Hartree): -389.523729
Heat capacity at 298.15 K (cal/mol K): 41.223
Atomization energy at 0 K (kcal/mol): -2286.66162127
Atomization energy at 298.15 K (kcal/mol): -2301.9809984871
Atomization enthalpy at 298.15 K (kcal/mol): -2316.207882535
Atomization free energy at 298.15 K (kcal/mol): -2120.2456069611