Molecule SMILES: Cn1c(c(cn1)N)O
Rotational constants A, B, C (GHz): 3.53071, 2.03969, 1.31262
Dipole moment mu (Debye): 1.9678
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 895.492
Zero-point vibrational energy (Hartree): 0.120456
Internal energy at 0 K (Hartree): -395.991314
Internal energy at 298.15 K (Hartree): -395.983351
Enthalpy at 298.15 K (Hartree): -395.982407
Free energy at 298.15 K (Hartree): -396.024078
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1434.581582877
Atomization energy at 298.15 K (kcal/mol): -1442.915529906
Atomization enthalpy at 298.15 K (kcal/mol): -1451.213081413
Atomization free energy at 298.15 K (kcal/mol): -1334.145629882