Molecule SMILES: O=C1CCC2OCC=C12
Rotational constants A, B, C (GHz): 3.0701, 1.54811, 1.0844
Dipole moment mu (Debye): 1.6255
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1077.4534
Zero-point vibrational energy (Hartree): 0.137475
Internal energy at 0 K (Hartree): -421.853865
Internal energy at 298.15 K (Hartree): -421.846595
Enthalpy at 298.15 K (Hartree): -421.845651
Free energy at 298.15 K (Hartree): -421.885792
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1753.962328571
Atomization energy at 298.15 K (kcal/mol): -1764.510127352
Atomization enthalpy at 298.15 K (kcal/mol): -1773.99304336
Atomization free energy at 298.15 K (kcal/mol): -1637.856848337