Molecule SMILES: C1Oc2c(n[nH]n2)O1
Rotational constants A, B, C (GHz): 5.23612, 2.27867, 1.60739
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 52.06
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 703.417
Zero-point vibrational energy (Hartree): 0.074957
Internal energy at 0 K (Hartree): -430.680404
Internal energy at 298.15 K (Hartree): -430.674665
Enthalpy at 298.15 K (Hartree): -430.67372
Free energy at 298.15 K (Hartree): -430.710474
Heat capacity at 298.15 K (cal/mol K): 20.802
Atomization energy at 0 K (kcal/mol): -1103.492146752
Atomization energy at 298.15 K (kcal/mol): -1109.666835312
Atomization enthalpy at 298.15 K (kcal/mol): -1115.59177529
Atomization free energy at 298.15 K (kcal/mol): -1027.851584383