Molecule SMILES: O=C1CC=C2COC2C1
Rotational constants A, B, C (GHz): 3.5587, 1.34145, 1.02499
Dipole moment mu (Debye): 2.777
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1121.0732
Zero-point vibrational energy (Hartree): 0.136705
Internal energy at 0 K (Hartree): -421.827696
Internal energy at 298.15 K (Hartree): -421.820253
Enthalpy at 298.15 K (Hartree): -421.819309
Free energy at 298.15 K (Hartree): -421.860021
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1737.5410455501
Atomization energy at 298.15 K (kcal/mol): -1747.980285274
Atomization enthalpy at 298.15 K (kcal/mol): -1757.463201282
Atomization free energy at 298.15 K (kcal/mol): -1621.685313898