Molecule SMILES: C1C2C3OC22C=CCC132
Rotational constants A, B, C (GHz): 3.04821, 2.00488, 1.74658
Dipole moment mu (Debye): 1.9748
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 848.7534
Zero-point vibrational energy (Hartree): 0.137427
Internal energy at 0 K (Hartree): -384.582831
Internal energy at 298.15 K (Hartree): -384.576642
Enthalpy at 298.15 K (Hartree): -384.575698
Free energy at 298.15 K (Hartree): -384.612932
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1720.561907028
Atomization energy at 298.15 K (kcal/mol): -1731.788670547
Atomization enthalpy at 298.15 K (kcal/mol): -1741.271586555
Atomization free energy at 298.15 K (kcal/mol): -1603.566619032