Molecule SMILES: O=C1OCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.76352, 1.33608, 1.0331
Dipole moment mu (Debye): 5.4431
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1121.2224
Zero-point vibrational energy (Hartree): 0.137937
Internal energy at 0 K (Hartree): -421.855368
Internal energy at 298.15 K (Hartree): -421.848166
Enthalpy at 298.15 K (Hartree): -421.847221
Free energy at 298.15 K (Hartree): -421.887061
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1754.9054745981
Atomization energy at 298.15 K (kcal/mol): -1765.495943991
Atomization enthalpy at 298.15 K (kcal/mol): -1774.97823249
Atomization free energy at 298.15 K (kcal/mol): -1638.653157258