Molecule SMILES: O=CCOC1C2CC1O2
Rotational constants A, B, C (GHz): 6.04409, 0.7242, 0.71442
Dipole moment mu (Debye): 1.0589
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1550.6559
Zero-point vibrational energy (Hartree): 0.133286
Internal energy at 0 K (Hartree): -458.878051
Internal energy at 298.15 K (Hartree): -458.869604
Enthalpy at 298.15 K (Hartree): -458.86866
Free energy at 298.15 K (Hartree): -458.912905
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1632.4634084821
Atomization energy at 298.15 K (kcal/mol): -1642.272001661
Atomization enthalpy at 298.15 K (kcal/mol): -1651.754917669
Atomization free energy at 298.15 K (kcal/mol): -1517.9386234191