Molecule SMILES: CC1=CC2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.05826, 1.44109, 1.32245
Dipole moment mu (Debye): 1.9548
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1068.8646
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -385.831638
Internal energy at 298.15 K (Hartree): -385.823669
Enthalpy at 298.15 K (Hartree): -385.822725
Free energy at 298.15 K (Hartree): -385.863647
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1876.347918877
Atomization energy at 298.15 K (kcal/mol): -1888.2348218641
Atomization enthalpy at 298.15 K (kcal/mol): -1898.903729882
Atomization free energy at 298.15 K (kcal/mol): -1747.1789562811