Molecule SMILES: O=C1OC2CCCC2=C1
Rotational constants A, B, C (GHz): 4.21168, 1.27121, 1.03995
Dipole moment mu (Debye): 5.4346
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1124.6204
Zero-point vibrational energy (Hartree): 0.138697
Internal energy at 0 K (Hartree): -421.890422
Internal energy at 298.15 K (Hartree): -421.88337
Enthalpy at 298.15 K (Hartree): -421.882425
Free energy at 298.15 K (Hartree): -421.922118
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1776.9021750841
Atomization energy at 298.15 K (kcal/mol): -1787.586770827
Atomization enthalpy at 298.15 K (kcal/mol): -1797.069059326
Atomization free energy at 298.15 K (kcal/mol): -1660.651740271