Molecule SMILES: CC12C=CC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.18419, 1.96974, 1.69514
Dipole moment mu (Debye): 1.5522
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 944.1205
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -385.867483
Internal energy at 298.15 K (Hartree): -385.859966
Enthalpy at 298.15 K (Hartree): -385.859021
Free energy at 298.15 K (Hartree): -385.898774
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1898.8409789821
Atomization energy at 298.15 K (kcal/mol): -1911.0115160371
Atomization enthalpy at 298.15 K (kcal/mol): -1921.679796546
Atomization free energy at 298.15 K (kcal/mol): -1769.2214649241