Molecule SMILES: OC12C3C1C1CC2C3O1
Rotational constants A, B, C (GHz): 3.38394, 1.83196, 1.67472
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 851.4536
Zero-point vibrational energy (Hartree): 0.13854
Internal energy at 0 K (Hartree): -421.794545
Internal energy at 298.15 K (Hartree): -421.788426
Enthalpy at 298.15 K (Hartree): -421.787482
Free energy at 298.15 K (Hartree): -421.824598
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1716.7384946911
Atomization energy at 298.15 K (kcal/mol): -1728.0085563311
Atomization enthalpy at 298.15 K (kcal/mol): -1737.491472339
Atomization free energy at 298.15 K (kcal/mol): -1599.457062591