Molecule SMILES: c1c[nH]c(c1C(=O)N)N
Rotational constants A, B, C (GHz): 2.79397, 1.52482, 0.9887
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1128.2519
Zero-point vibrational energy (Hartree): 0.126681
Internal energy at 0 K (Hartree): -434.146111
Internal energy at 298.15 K (Hartree): -434.137802
Enthalpy at 298.15 K (Hartree): -434.136858
Free energy at 298.15 K (Hartree): -434.178697
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1627.870042602
Atomization energy at 298.15 K (kcal/mol): -1636.87605177
Atomization enthalpy at 298.15 K (kcal/mol): -1645.765971773
Atomization free energy at 298.15 K (kcal/mol): -1518.1952746