Molecule SMILES: c1c(n(nn1)CC=O)N
Rotational constants A, B, C (GHz): 3.06087, 1.4294, 1.10133
Dipole moment mu (Debye): 4.3894
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1065.9963
Zero-point vibrational energy (Hartree): 0.113264
Internal energy at 0 K (Hartree): -450.124618
Internal energy at 298.15 K (Hartree): -450.116597
Enthalpy at 298.15 K (Hartree): -450.115653
Free energy at 298.15 K (Hartree): -450.157559
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1465.778820321
Atomization energy at 298.15 K (kcal/mol): -1474.076371828
Atomization enthalpy at 298.15 K (kcal/mol): -1482.373295826
Atomization free energy at 298.15 K (kcal/mol): -1362.704191981