Molecule SMILES: Cn1cc(c(c1N)N)O
Rotational constants A, B, C (GHz): 2.42522, 1.54218, 0.95566
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1204.8531
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -435.280079
Internal energy at 298.15 K (Hartree): -435.270229
Enthalpy at 298.15 K (Hartree): -435.269285
Free energy at 298.15 K (Hartree): -435.314184
Heat capacity at 298.15 K (cal/mol K): 36.109
Atomization energy at 0 K (kcal/mol): -1711.5935484
Atomization energy at 298.15 K (kcal/mol): -1721.409671687
Atomization enthalpy at 298.15 K (kcal/mol): -1731.4855837001
Atomization free energy at 298.15 K (kcal/mol): -1589.501004797