Molecule SMILES: CC12C3OC1C3C21CC1
Rotational constants A, B, C (GHz): 3.04951, 1.5728, 1.29781
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1036.0516
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -385.780127
Internal energy at 298.15 K (Hartree): -385.772434
Enthalpy at 298.15 K (Hartree): -385.77149
Free energy at 298.15 K (Hartree): -385.811881
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1844.024302778
Atomization energy at 298.15 K (kcal/mol): -1856.084398249
Atomization enthalpy at 298.15 K (kcal/mol): -1866.753306267
Atomization free energy at 298.15 K (kcal/mol): -1714.695325387