Molecule SMILES: c1nc(c2n1CCN2)O
Rotational constants A, B, C (GHz): 3.31338, 1.57867, 1.09446
Dipole moment mu (Debye): 3.8497
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1050.1511
Zero-point vibrational energy (Hartree): 0.128415
Internal energy at 0 K (Hartree): -434.091024
Internal energy at 298.15 K (Hartree): -434.083853
Enthalpy at 298.15 K (Hartree): -434.082909
Free energy at 298.15 K (Hartree): -434.122577
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1593.302454319
Atomization energy at 298.15 K (kcal/mol): -1603.022568729
Atomization enthalpy at 298.15 K (kcal/mol): -1611.912488732
Atomization free energy at 298.15 K (kcal/mol): -1482.97946952