Molecule SMILES: CC1C=CC2(O)COC12
Rotational constants A, B, C (GHz): 2.79962, 1.57569, 1.25192
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1058.9206
Zero-point vibrational energy (Hartree): 0.159435
Internal energy at 0 K (Hartree): -423.018109
Internal energy at 298.15 K (Hartree): -423.009924
Enthalpy at 298.15 K (Hartree): -423.008979
Free energy at 298.15 K (Hartree): -423.050466
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1856.6842968531
Atomization energy at 298.15 K (kcal/mol): -1868.4350303871
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1033108961
Atomization free energy at 298.15 K (kcal/mol): -1727.477683717