Molecule SMILES: c1c([nH]nn1)NCC=O
Rotational constants A, B, C (GHz): 7.3499, 0.70178, 0.64814
Dipole moment mu (Debye): 3.6457
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1590.9024
Zero-point vibrational energy (Hartree): 0.112867
Internal energy at 0 K (Hartree): -450.112138
Internal energy at 298.15 K (Hartree): -450.103759
Enthalpy at 298.15 K (Hartree): -450.102815
Free energy at 298.15 K (Hartree): -450.146645
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1457.9475080011
Atomization energy at 298.15 K (kcal/mol): -1466.0204112861
Atomization enthalpy at 298.15 K (kcal/mol): -1474.317335284
Atomization free energy at 298.15 K (kcal/mol): -1355.855558755