Molecule SMILES: c1c2n(nn1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.51266, 1.83104, 1.20363
Dipole moment mu (Debye): 5.5064
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.1155
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 910.384
Zero-point vibrational energy (Hartree): 0.080185
Internal energy at 0 K (Hartree): -431.68473
Internal energy at 298.15 K (Hartree): -431.678675
Enthalpy at 298.15 K (Hartree): -431.67773
Free energy at 298.15 K (Hartree): -431.715318
Heat capacity at 298.15 K (cal/mol K): 23.059
Atomization energy at 0 K (kcal/mol): -1339.0345525011
Atomization energy at 298.15 K (kcal/mol): -1345.900755979
Atomization enthalpy at 298.15 K (kcal/mol): -1352.418064453
Atomization free energy at 298.15 K (kcal/mol): -1254.8479450611