Molecule SMILES: O=C1COC2CC2C=C1
Rotational constants A, B, C (GHz): 2.94373, 1.54315, 1.17478
Dipole moment mu (Debye): 3.9033
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1046.4308
Zero-point vibrational energy (Hartree): 0.137496
Internal energy at 0 K (Hartree): -421.823003
Internal energy at 298.15 K (Hartree): -421.815674
Enthalpy at 298.15 K (Hartree): -421.81473
Free energy at 298.15 K (Hartree): -421.854948
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1734.5961458131
Atomization energy at 298.15 K (kcal/mol): -1745.106921563
Atomization enthalpy at 298.15 K (kcal/mol): -1754.589837571
Atomization free energy at 298.15 K (kcal/mol): -1618.501960741