Molecule SMILES: O=C1CCC=C2COC12
Rotational constants A, B, C (GHz): 2.36173, 1.90655, 1.1476
Dipole moment mu (Debye): 4.1669
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1045.6673
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -421.820059
Internal energy at 298.15 K (Hartree): -421.812464
Enthalpy at 298.15 K (Hartree): -421.81152
Free energy at 298.15 K (Hartree): -421.852688
Heat capacity at 298.15 K (cal/mol K): 28.789
Atomization energy at 0 K (kcal/mol): -1732.7487593171
Atomization energy at 298.15 K (kcal/mol): -1743.092617673
Atomization enthalpy at 298.15 K (kcal/mol): -1752.575533681
Atomization free energy at 298.15 K (kcal/mol): -1617.083790401