Molecule SMILES: OC1C2OCC=CC12O
Rotational constants A, B, C (GHz): 2.22371, 1.79282, 1.41045
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 985.054
Zero-point vibrational energy (Hartree): 0.135511
Internal energy at 0 K (Hartree): -458.928703
Internal energy at 298.15 K (Hartree): -458.92066
Enthalpy at 298.15 K (Hartree): -458.919716
Free energy at 298.15 K (Hartree): -458.960852
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1664.2479943501
Atomization energy at 298.15 K (kcal/mol): -1674.310101165
Atomization enthalpy at 298.15 K (kcal/mol): -1683.793017173
Atomization free energy at 298.15 K (kcal/mol): -1548.025797442