Molecule SMILES: CC1C2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.36175, 1.77113, 1.56933
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 918.7558
Zero-point vibrational energy (Hartree): 0.162459
Internal energy at 0 K (Hartree): -385.867016
Internal energy at 298.15 K (Hartree): -385.860626
Enthalpy at 298.15 K (Hartree): -385.859682
Free energy at 298.15 K (Hartree): -385.897456
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1898.547932279
Atomization energy at 298.15 K (kcal/mol): -1911.4256719771
Atomization enthalpy at 298.15 K (kcal/mol): -1922.094579995
Atomization free energy at 298.15 K (kcal/mol): -1768.3944080621