Molecule SMILES: CC1=C2C3C(C1)C3C2O
Rotational constants A, B, C (GHz): 2.26996, 2.14132, 1.36697
Dipole moment mu (Debye): 1.8028
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 986.6438
Zero-point vibrational energy (Hartree): 0.159129
Internal energy at 0 K (Hartree): -385.798164
Internal energy at 298.15 K (Hartree): -385.790453
Enthalpy at 298.15 K (Hartree): -385.789509
Free energy at 298.15 K (Hartree): -385.829811
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1855.342682611
Atomization energy at 298.15 K (kcal/mol): -1867.3914829201
Atomization enthalpy at 298.15 K (kcal/mol): -1878.060390938
Atomization free energy at 298.15 K (kcal/mol): -1725.9465617571