Molecule SMILES: OC1COCOCC=C1
Rotational constants A, B, C (GHz): 2.55791, 1.43839, 1.04524
Dipole moment mu (Debye): 2.459
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1157.2772
Zero-point vibrational energy (Hartree): 0.160017
Internal energy at 0 K (Hartree): -460.138329
Internal energy at 298.15 K (Hartree): -460.129977
Enthalpy at 298.15 K (Hartree): -460.129032
Free energy at 298.15 K (Hartree): -460.171001
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1795.4475760701
Atomization energy at 298.15 K (kcal/mol): -1807.092888092
Atomization enthalpy at 298.15 K (kcal/mol): -1817.761168601
Atomization free energy at 298.15 K (kcal/mol): -1666.182604597