Molecule SMILES: CC12OC3C4C1C2C34C
Rotational constants A, B, C (GHz): 3.58358, 1.50222, 1.42329
Dipole moment mu (Debye): 1.2256
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1012.2693
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -385.846276
Internal energy at 298.15 K (Hartree): -385.838702
Enthalpy at 298.15 K (Hartree): -385.837758
Free energy at 298.15 K (Hartree): -385.877735
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1885.533395619
Atomization energy at 298.15 K (kcal/mol): -1897.668164661
Atomization enthalpy at 298.15 K (kcal/mol): -1908.337072679
Atomization free energy at 298.15 K (kcal/mol): -1756.019303073