Molecule SMILES: OC1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 6.04834, 1.44834, 1.41233
Dipole moment mu (Debye): 0.2957
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 892.6179
Zero-point vibrational energy (Hartree): 0.130684
Internal energy at 0 K (Hartree): -383.652974
Internal energy at 298.15 K (Hartree): -383.646241
Enthalpy at 298.15 K (Hartree): -383.645296
Free energy at 298.15 K (Hartree): -383.683518
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1531.749469
Atomization energy at 298.15 K (kcal/mol): -1541.7450598611
Atomization enthalpy at 298.15 K (kcal/mol): -1550.634979864
Atomization free energy at 298.15 K (kcal/mol): -1423.903262224