Molecule SMILES: O=C1CC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.35494, 1.58516, 1.3326
Dipole moment mu (Debye): 3.7821
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 968.0268
Zero-point vibrational energy (Hartree): 0.137161
Internal energy at 0 K (Hartree): -421.771895
Internal energy at 298.15 K (Hartree): -421.765181
Enthalpy at 298.15 K (Hartree): -421.764236
Free energy at 298.15 K (Hartree): -421.802843
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1702.525415841
Atomization energy at 298.15 K (kcal/mol): -1713.422109626
Atomization enthalpy at 298.15 K (kcal/mol): -1722.904398125
Atomization free energy at 298.15 K (kcal/mol): -1585.805604296