Molecule SMILES: O=C1OCC=C2CCC12
Rotational constants A, B, C (GHz): 2.45948, 1.88567, 1.13611
Dipole moment mu (Debye): 4.2204
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1046.0303
Zero-point vibrational energy (Hartree): 0.137355
Internal energy at 0 K (Hartree): -421.84996
Internal energy at 298.15 K (Hartree): -421.842552
Enthalpy at 298.15 K (Hartree): -421.841608
Free energy at 298.15 K (Hartree): -421.88209
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1751.5119059261
Atomization energy at 298.15 K (kcal/mol): -1761.973108465
Atomization enthalpy at 298.15 K (kcal/mol): -1771.456024473
Atomization free energy at 298.15 K (kcal/mol): -1635.533810019