Molecule SMILES: CCC12OC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.45435, 1.24055, 1.14103
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1202.0062
Zero-point vibrational energy (Hartree): 0.18116
Internal energy at 0 K (Hartree): -387.043782
Internal energy at 298.15 K (Hartree): -387.035019
Enthalpy at 298.15 K (Hartree): -387.034075
Free energy at 298.15 K (Hartree): -387.076957
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -2009.1275682591
Atomization energy at 298.15 K (kcal/mol): -2022.293334588
Atomization enthalpy at 298.15 K (kcal/mol): -2034.148234616
Atomization free energy at 298.15 K (kcal/mol): -1867.319319385