Molecule SMILES: CNc1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.32214, 1.13034, 0.86187
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.157
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1294.0273
Zero-point vibrational energy (Hartree): 0.123819
Internal energy at 0 K (Hartree): -471.225788
Internal energy at 298.15 K (Hartree): -471.215992
Enthalpy at 298.15 K (Hartree): -471.215047
Free energy at 298.15 K (Hartree): -471.261115
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1541.1922244321
Atomization energy at 298.15 K (kcal/mol): -1549.264500208
Atomization enthalpy at 298.15 K (kcal/mol): -1558.153792702
Atomization free energy at 298.15 K (kcal/mol): -1432.981434927