Molecule SMILES: c1c(c([nH]c1N)O)N
Rotational constants A, B, C (GHz): 3.71124, 1.69987, 1.17719
Dipole moment mu (Debye): 1.1345
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.1582
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 968.4704
Zero-point vibrational energy (Hartree): 0.119785
Internal energy at 0 K (Hartree): -395.994234
Internal energy at 298.15 K (Hartree): -395.985815
Enthalpy at 298.15 K (Hartree): -395.98487
Free energy at 298.15 K (Hartree): -396.026522
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1436.413909157
Atomization energy at 298.15 K (kcal/mol): -1444.461712082
Atomization enthalpy at 298.15 K (kcal/mol): -1452.75863608
Atomization free energy at 298.15 K (kcal/mol): -1335.679261878