Molecule SMILES: CC12C3C4C3C1C4C2O
Rotational constants A, B, C (GHz): 2.44253, 2.09391, 1.54656
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 932.0593
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -385.820339
Internal energy at 298.15 K (Hartree): -385.813027
Enthalpy at 298.15 K (Hartree): -385.812083
Free energy at 298.15 K (Hartree): -385.851526
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1869.2576946861
Atomization energy at 298.15 K (kcal/mol): -1881.5568710861
Atomization enthalpy at 298.15 K (kcal/mol): -1892.225779104
Atomization free energy at 298.15 K (kcal/mol): -1739.5729196921