Molecule SMILES: OC1C2C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.50264, 2.10941, 1.56869
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 885.5029
Zero-point vibrational energy (Hartree): 0.136153
Internal energy at 0 K (Hartree): -421.743516
Internal energy at 298.15 K (Hartree): -421.736384
Enthalpy at 298.15 K (Hartree): -421.73544
Free energy at 298.15 K (Hartree): -421.774609
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1684.7173379301
Atomization energy at 298.15 K (kcal/mol): -1695.3517329531
Atomization enthalpy at 298.15 K (kcal/mol): -1704.834648961
Atomization free energy at 298.15 K (kcal/mol): -1568.08851519