Molecule SMILES: Cc1c(occ1OC)C
Rotational constants A, B, C (GHz): 3.10326, 1.22671, 0.89391
Dipole moment mu (Debye): 0.5441
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1317.9595
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -423.056426
Internal energy at 298.15 K (Hartree): -423.046675
Enthalpy at 298.15 K (Hartree): -423.04573
Free energy at 298.15 K (Hartree): -423.091267
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1880.728559206
Atomization energy at 298.15 K (kcal/mol): -1891.496613646
Atomization enthalpy at 298.15 K (kcal/mol): -1902.164894155
Atomization free energy at 298.15 K (kcal/mol): -1753.0806784261