Molecule SMILES: c1([nH]c(=O)on1)N
Rotational constants A, B, C (GHz): 7.67226, 2.24242, 1.74071
Dipole moment mu (Debye): 6.0949
Isotropic polarizability alpha (Bohr^3): 44.85
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 642.7924
Zero-point vibrational energy (Hartree): 0.068342
Internal energy at 0 K (Hartree): -392.653825
Internal energy at 298.15 K (Hartree): -392.648066
Enthalpy at 298.15 K (Hartree): -392.647122
Free energy at 298.15 K (Hartree): -392.683213
Heat capacity at 298.15 K (cal/mol K): 21.136
Atomization energy at 0 K (kcal/mol): -990.661635989
Atomization energy at 298.15 K (kcal/mol): -995.934594116
Atomization enthalpy at 298.15 K (kcal/mol): -1001.267793107
Atomization free energy at 298.15 K (kcal/mol): -923.720230887