Molecule SMILES: OC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.3548, 1.78601, 1.40935
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 874.4494
Zero-point vibrational energy (Hartree): 0.130996
Internal energy at 0 K (Hartree): -383.700435
Internal energy at 298.15 K (Hartree): -383.693464
Enthalpy at 298.15 K (Hartree): -383.692519
Free energy at 298.15 K (Hartree): -383.731525
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1561.5316736491
Atomization energy at 298.15 K (kcal/mol): -1571.3779173681
Atomization enthalpy at 298.15 K (kcal/mol): -1580.267837371
Atomization free energy at 298.15 K (kcal/mol): -1454.028086787