Molecule SMILES: OC1C2C3C4C1C2C34O
Rotational constants A, B, C (GHz): 4.37314, 1.35294, 1.32838
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 980.9671
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -421.742656
Internal energy at 298.15 K (Hartree): -421.735699
Enthalpy at 298.15 K (Hartree): -421.734755
Free energy at 298.15 K (Hartree): -421.773566
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1684.1776801901
Atomization energy at 298.15 K (kcal/mol): -1694.9218892881
Atomization enthalpy at 298.15 K (kcal/mol): -1704.404805296
Atomization free energy at 298.15 K (kcal/mol): -1567.434023303