Molecule SMILES: c1[nH]c2c(n1)CC(=O)N2
Rotational constants A, B, C (GHz): 4.99754, 1.30771, 1.04386
Dipole moment mu (Debye): 4.7735
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1047.7743
Zero-point vibrational energy (Hartree): 0.103901
Internal energy at 0 K (Hartree): -432.927925
Internal energy at 298.15 K (Hartree): -432.920979
Enthalpy at 298.15 K (Hartree): -432.920035
Free energy at 298.15 K (Hartree): -432.959306
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1491.2989838421
Atomization energy at 298.15 K (kcal/mol): -1499.383182289
Atomization enthalpy at 298.15 K (kcal/mol): -1507.087110282
Atomization free energy at 298.15 K (kcal/mol): -1394.239029267