Molecule SMILES: c1c(nc(c(=O)[nH]1)N)O
Rotational constants A, B, C (GHz): 3.19511, 1.4495, 0.99718
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1087.8885
Zero-point vibrational energy (Hartree): 0.102753
Internal energy at 0 K (Hartree): -470.081423
Internal energy at 298.15 K (Hartree): -470.073501
Enthalpy at 298.15 K (Hartree): -470.072557
Free energy at 298.15 K (Hartree): -470.113757
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1450.944507561
Atomization energy at 298.15 K (kcal/mol): -1458.415629715
Atomization enthalpy at 298.15 K (kcal/mol): -1466.119557708
Atomization free energy at 298.15 K (kcal/mol): -1354.226545391