Molecule SMILES: C1Cc2c(oc(n2)O)C1
Rotational constants A, B, C (GHz): 4.63107, 1.24229, 0.99923
Dipole moment mu (Debye): 0.8917
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1140.1114
Zero-point vibrational energy (Hartree): 0.127339
Internal energy at 0 K (Hartree): -437.929191
Internal energy at 298.15 K (Hartree): -437.922035
Enthalpy at 298.15 K (Hartree): -437.92109
Free energy at 298.15 K (Hartree): -437.960962
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1652.625900161
Atomization energy at 298.15 K (kcal/mol): -1662.3560547151
Atomization enthalpy at 298.15 K (kcal/mol): -1671.245347209
Atomization free energy at 298.15 K (kcal/mol): -1542.79990249