Molecule SMILES: Cn1cc(c(c1N)O)N
Rotational constants A, B, C (GHz): 2.50729, 1.50651, 0.95626
Dipole moment mu (Debye): 1.8314
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1737
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1209.4666
Zero-point vibrational energy (Hartree): 0.148225
Internal energy at 0 K (Hartree): -435.281091
Internal energy at 298.15 K (Hartree): -435.271179
Enthalpy at 298.15 K (Hartree): -435.270235
Free energy at 298.15 K (Hartree): -435.315978
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1712.228587508
Atomization energy at 298.15 K (kcal/mol): -1722.0058052371
Atomization enthalpy at 298.15 K (kcal/mol): -1732.08171725
Atomization free energy at 298.15 K (kcal/mol): -1590.626755943