Molecule SMILES: c1[nH]c(c(n1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.89933, 1.57253, 1.02171
Dipole moment mu (Debye): 6.5213
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1066.7915
Zero-point vibrational energy (Hartree): 0.103368
Internal energy at 0 K (Hartree): -470.084944
Internal energy at 298.15 K (Hartree): -470.077309
Enthalpy at 298.15 K (Hartree): -470.076364
Free energy at 298.15 K (Hartree): -470.117125
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1453.1539667501
Atomization energy at 298.15 K (kcal/mol): -1460.8051839871
Atomization enthalpy at 298.15 K (kcal/mol): -1468.5084844711
Atomization free energy at 298.15 K (kcal/mol): -1356.339995703