Molecule SMILES: c1cn2c(n1)C=CC2=O
Rotational constants A, B, C (GHz): 3.51575, 1.81046, 1.19506
Dipole moment mu (Debye): 0.7483
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1324
Electronic spatial extent r2 (Bohr^2): 930.0069
Zero-point vibrational energy (Hartree): 0.092455
Internal energy at 0 K (Hartree): -415.675326
Internal energy at 298.15 K (Hartree): -415.669151
Enthalpy at 298.15 K (Hartree): -415.668207
Free energy at 298.15 K (Hartree): -415.705984
Heat capacity at 298.15 K (cal/mol K): 23.97
Atomization energy at 0 K (kcal/mol): -1481.737629209
Atomization energy at 298.15 K (kcal/mol): -1489.4177118601
Atomization enthalpy at 298.15 K (kcal/mol): -1496.528643848
Atomization free energy at 298.15 K (kcal/mol): -1391.217573432