Molecule SMILES: O=C1OCC11CCC=C1
Rotational constants A, B, C (GHz): 3.22321, 1.29168, 1.21148
Dipole moment mu (Debye): 4.2482
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1083.6961
Zero-point vibrational energy (Hartree): 0.137506
Internal energy at 0 K (Hartree): -421.864864
Internal energy at 298.15 K (Hartree): -421.857302
Enthalpy at 298.15 K (Hartree): -421.856358
Free energy at 298.15 K (Hartree): -421.897412
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1760.8643000621
Atomization energy at 298.15 K (kcal/mol): -1771.228866215
Atomization enthalpy at 298.15 K (kcal/mol): -1780.711782223
Atomization free energy at 298.15 K (kcal/mol): -1645.148502917