Molecule SMILES: c1cn2c(n1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.55945, 1.76267, 1.17888
Dipole moment mu (Debye): 5.6278
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1405
Electronic spatial extent r2 (Bohr^2): 942.3605
Zero-point vibrational energy (Hartree): 0.092163
Internal energy at 0 K (Hartree): -415.656234
Internal energy at 298.15 K (Hartree): -415.650008
Enthalpy at 298.15 K (Hartree): -415.649063
Free energy at 298.15 K (Hartree): -415.686907
Heat capacity at 298.15 K (cal/mol K): 24.165
Atomization energy at 0 K (kcal/mol): -1469.757227381
Atomization energy at 298.15 K (kcal/mol): -1477.4053070731
Atomization enthalpy at 298.15 K (kcal/mol): -1484.515611552
Atomization free energy at 298.15 K (kcal/mol): -1379.2465842391