Molecule SMILES: c1c(nc([nH]1)CO)N
Rotational constants A, B, C (GHz): 6.52018, 1.27492, 1.08076
Dipole moment mu (Debye): 2.3448
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1045.8651
Zero-point vibrational energy (Hartree): 0.120515
Internal energy at 0 K (Hartree): -396.011062
Internal energy at 298.15 K (Hartree): -396.003109
Enthalpy at 298.15 K (Hartree): -396.002165
Free energy at 298.15 K (Hartree): -396.043543
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1446.973630609
Atomization energy at 298.15 K (kcal/mol): -1455.313852728
Atomization enthalpy at 298.15 K (kcal/mol): -1463.611404235
Atomization free energy at 298.15 K (kcal/mol): -1346.360092567