Molecule SMILES: c1c(cn[nH]1)NCC=O
Rotational constants A, B, C (GHz): 4.00446, 0.96819, 0.81235
Dipole moment mu (Debye): 4.9157
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1340.3962
Zero-point vibrational energy (Hartree): 0.125326
Internal energy at 0 K (Hartree): -434.073415
Internal energy at 298.15 K (Hartree): -434.065066
Enthalpy at 298.15 K (Hartree): -434.064122
Free energy at 298.15 K (Hartree): -434.107698
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1582.2526483381
Atomization energy at 298.15 K (kcal/mol): -1591.233557146
Atomization enthalpy at 298.15 K (kcal/mol): -1600.123477149
Atomization free energy at 298.15 K (kcal/mol): -1473.6427631091