Molecule SMILES: CC1C2C3C2C2C3C12O
Rotational constants A, B, C (GHz): 2.5616, 2.10035, 1.46301
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 941.0944
Zero-point vibrational energy (Hartree): 0.159847
Internal energy at 0 K (Hartree): -385.842039
Internal energy at 298.15 K (Hartree): -385.834647
Enthalpy at 298.15 K (Hartree): -385.833703
Free energy at 298.15 K (Hartree): -385.87325
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1882.8746399861
Atomization energy at 298.15 K (kcal/mol): -1895.1236156661
Atomization enthalpy at 298.15 K (kcal/mol): -1905.792523684
Atomization free energy at 298.15 K (kcal/mol): -1753.2049252081