Molecule SMILES: CC1C2C3C1OC23C=O
Rotational constants A, B, C (GHz): 4.8111, 1.13345, 1.05756
Dipole moment mu (Debye): 4.716
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1155.5716
Zero-point vibrational energy (Hartree): 0.134614
Internal energy at 0 K (Hartree): -421.766762
Internal energy at 298.15 K (Hartree): -421.759032
Enthalpy at 298.15 K (Hartree): -421.758087
Free energy at 298.15 K (Hartree): -421.798979
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1699.3044121441
Atomization energy at 298.15 K (kcal/mol): -1709.5635567851
Atomization enthalpy at 298.15 K (kcal/mol): -1719.045845284
Atomization free energy at 298.15 K (kcal/mol): -1583.38090952