Molecule SMILES: Cc1c(cnnc1O)O
Rotational constants A, B, C (GHz): 2.35348, 1.86135, 1.04616
Dipole moment mu (Debye): 4.1237
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1065.4659
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -453.983283
Internal energy at 298.15 K (Hartree): -453.975222
Enthalpy at 298.15 K (Hartree): -453.974278
Free energy at 298.15 K (Hartree): -454.016496
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1537.964945645
Atomization energy at 298.15 K (kcal/mol): -1546.238024301
Atomization enthalpy at 298.15 K (kcal/mol): -1554.5349482991
Atomization free energy at 298.15 K (kcal/mol): -1435.421189919