Molecule SMILES: c1c2n(cn1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.50803, 1.78819, 1.18443
Dipole moment mu (Debye): 2.9032
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 934.8823
Zero-point vibrational energy (Hartree): 0.092805
Internal energy at 0 K (Hartree): -415.677459
Internal energy at 298.15 K (Hartree): -415.67133
Enthalpy at 298.15 K (Hartree): -415.670385
Free energy at 298.15 K (Hartree): -415.708078
Heat capacity at 298.15 K (cal/mol K): 23.718
Atomization energy at 0 K (kcal/mol): -1483.0761059061
Atomization energy at 298.15 K (kcal/mol): -1490.785053971
Atomization enthalpy at 298.15 K (kcal/mol): -1497.89535845
Atomization free energy at 298.15 K (kcal/mol): -1392.5315772781