Molecule SMILES: CC1=CC2(O)COC1C2
Rotational constants A, B, C (GHz): 2.85251, 1.54061, 1.29691
Dipole moment mu (Debye): 2.3717
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1049.8691
Zero-point vibrational energy (Hartree): 0.159819
Internal energy at 0 K (Hartree): -423.02737
Internal energy at 298.15 K (Hartree): -423.019435
Enthalpy at 298.15 K (Hartree): -423.018491
Free energy at 298.15 K (Hartree): -423.05924
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1862.4956577021
Atomization energy at 298.15 K (kcal/mol): -1874.403268486
Atomization enthalpy at 298.15 K (kcal/mol): -1885.072176504
Atomization free energy at 298.15 K (kcal/mol): -1732.983447683