Molecule SMILES: CC12C3C4OC1CC2C34
Rotational constants A, B, C (GHz): 2.58902, 2.05328, 1.82254
Dipole moment mu (Debye): 1.5245
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 884.6289
Zero-point vibrational energy (Hartree): 0.161205
Internal energy at 0 K (Hartree): -385.84745
Internal energy at 298.15 K (Hartree): -385.840752
Enthalpy at 298.15 K (Hartree): -385.839807
Free energy at 298.15 K (Hartree): -385.877991
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1886.270091185
Atomization energy at 298.15 K (kcal/mol): -1898.9545581111
Atomization enthalpy at 298.15 K (kcal/mol): -1909.62283862
Atomization free energy at 298.15 K (kcal/mol): -1756.1799453771