Molecule SMILES: c1c(ncnn1)CC=O
Rotational constants A, B, C (GHz): 4.62615, 0.96812, 0.86895
Dipole moment mu (Debye): 1.9668
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1263.9843
Zero-point vibrational energy (Hartree): 0.101139
Internal energy at 0 K (Hartree): -432.881124
Internal energy at 298.15 K (Hartree): -432.873516
Enthalpy at 298.15 K (Hartree): -432.872572
Free energy at 298.15 K (Hartree): -432.914664
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1461.930935133
Atomization energy at 298.15 K (kcal/mol): -1469.599722622
Atomization enthalpy at 298.15 K (kcal/mol): -1477.303650615
Atomization free energy at 298.15 K (kcal/mol): -1366.2257724891