Molecule SMILES: CC1=CC(O)C2OCC12
Rotational constants A, B, C (GHz): 2.46103, 1.67824, 1.16617
Dipole moment mu (Debye): 3.168
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1092.732
Zero-point vibrational energy (Hartree): 0.160239
Internal energy at 0 K (Hartree): -423.021336
Internal energy at 298.15 K (Hartree): -423.013256
Enthalpy at 298.15 K (Hartree): -423.012311
Free energy at 298.15 K (Hartree): -423.053871
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1858.7092683961
Atomization energy at 298.15 K (kcal/mol): -1870.525890375
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1941708841
Atomization free energy at 298.15 K (kcal/mol): -1729.614351862