Molecule SMILES: CC12C3CC1=CCOC23
Rotational constants A, B, C (GHz): 2.46311, 1.84032, 1.61986
Dipole moment mu (Debye): 1.1745
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 956.7638
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -385.814758
Internal energy at 298.15 K (Hartree): -385.807288
Enthalpy at 298.15 K (Hartree): -385.806344
Free energy at 298.15 K (Hartree): -385.84613
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1865.755566957
Atomization energy at 298.15 K (kcal/mol): -1877.9555969351
Atomization enthalpy at 298.15 K (kcal/mol): -1888.624504953
Atomization free energy at 298.15 K (kcal/mol): -1736.1868811281