Molecule SMILES: OC1C2OC3CC=C1C23
Rotational constants A, B, C (GHz): 3.03376, 1.85432, 1.55779
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 890.9609
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -421.759028
Internal energy at 298.15 K (Hartree): -421.752391
Enthalpy at 298.15 K (Hartree): -421.751447
Free energy at 298.15 K (Hartree): -421.789776
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1694.4512575381
Atomization energy at 298.15 K (kcal/mol): -1705.396269516
Atomization enthalpy at 298.15 K (kcal/mol): -1714.879185524
Atomization free energy at 298.15 K (kcal/mol): -1577.605944193