Molecule SMILES: CC(C)(CC1CC1)O
Rotational constants A, B, C (GHz): 3.72309, 1.18019, 1.13491
Dipole moment mu (Debye): 1.2746
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1197.5305
Zero-point vibrational energy (Hartree): 0.198075
Internal energy at 0 K (Hartree): -350.20077
Internal energy at 298.15 K (Hartree): -350.191178
Enthalpy at 298.15 K (Hartree): -350.190234
Free energy at 298.15 K (Hartree): -350.23459
Heat capacity at 298.15 K (cal/mol K): 36.469
Atomization energy at 0 K (kcal/mol): -2011.144382185
Atomization energy at 298.15 K (kcal/mol): -2024.677868788
Atomization enthalpy at 298.15 K (kcal/mol): -2037.12639233
Atomization free energy at 298.15 K (kcal/mol): -1865.4970332491