Molecule SMILES: CC(C)(C)C12CCC1O2
Rotational constants A, B, C (GHz): 2.68242, 1.31753, 1.21113
Dipole moment mu (Debye): 1.6935
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1198.7254
Zero-point vibrational energy (Hartree): 0.203511
Internal energy at 0 K (Hartree): -388.268357
Internal energy at 298.15 K (Hartree): -388.2586
Enthalpy at 298.15 K (Hartree): -388.257656
Free energy at 298.15 K (Hartree): -388.302444
Heat capacity at 298.15 K (cal/mol K): 37.873
Atomization energy at 0 K (kcal/mol): -2149.70778202
Atomization energy at 298.15 K (kcal/mol): -2164.0269098911
Atomization enthalpy at 298.15 K (kcal/mol): -2177.067801929
Atomization free energy at 298.15 K (kcal/mol): -1995.1008595821