Molecule SMILES: c1c[nH]c2c1[nH]cc2O
Rotational constants A, B, C (GHz): 3.2766, 1.65985, 1.10174
Dipole moment mu (Debye): 1.0086
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1019.7861
Zero-point vibrational energy (Hartree): 0.114751
Internal energy at 0 K (Hartree): -416.844242
Internal energy at 298.15 K (Hartree): -416.836228
Enthalpy at 298.15 K (Hartree): -416.835284
Free energy at 298.15 K (Hartree): -416.877296
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1587.391319539
Atomization energy at 298.15 K (kcal/mol): -1595.694518627
Atomization enthalpy at 298.15 K (kcal/mol): -1603.991442625
Atomization free energy at 298.15 K (kcal/mol): -1485.0038135541