Molecule SMILES: Cc1c(c(cn1C)N)O
Rotational constants A, B, C (GHz): 2.48129, 1.49805, 0.94991
Dipole moment mu (Debye): 2.9369
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1237.982
Zero-point vibrational energy (Hartree): 0.158942
Internal energy at 0 K (Hartree): -419.235939
Internal energy at 298.15 K (Hartree): -419.2259
Enthalpy at 298.15 K (Hartree): -419.224956
Free energy at 298.15 K (Hartree): -419.270898
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1832.499472484
Atomization energy at 298.15 K (kcal/mol): -1843.0861768231
Atomization enthalpy at 298.15 K (kcal/mol): -1853.755084841
Atomization free energy at 298.15 K (kcal/mol): -1704.5654476