Molecule SMILES: O=C1C2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.89239, 1.81394, 1.61016
Dipole moment mu (Debye): 1.5769
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 888.7048
Zero-point vibrational energy (Hartree): 0.138534
Internal energy at 0 K (Hartree): -421.815893
Internal energy at 298.15 K (Hartree): -421.80947
Enthalpy at 298.15 K (Hartree): -421.808526
Free energy at 298.15 K (Hartree): -421.846533
Heat capacity at 298.15 K (cal/mol K): 26.532
Atomization energy at 0 K (kcal/mol): -1730.1345568231
Atomization energy at 298.15 K (kcal/mol): -1741.2138557271
Atomization enthalpy at 298.15 K (kcal/mol): -1750.696771735
Atomization free energy at 298.15 K (kcal/mol): -1613.2214725061