Molecule SMILES: CC1C2OC2C1(O)CO
Rotational constants A, B, C (GHz): 2.57861, 1.40626, 1.23028
Dipole moment mu (Debye): 4.0191
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1100.561
Zero-point vibrational energy (Hartree): 0.15706
Internal energy at 0 K (Hartree): -460.114198
Internal energy at 298.15 K (Hartree): -460.105041
Enthalpy at 298.15 K (Hartree): -460.104097
Free energy at 298.15 K (Hartree): -460.14769
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1780.3051563911
Atomization energy at 298.15 K (kcal/mol): -1791.4453236681
Atomization enthalpy at 298.15 K (kcal/mol): -1802.1142316861
Atomization free energy at 298.15 K (kcal/mol): -1651.5547422981