Molecule SMILES: CC(=O)C1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.04864, 1.19708, 0.99304
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1188.2917
Zero-point vibrational energy (Hartree): 0.135693
Internal energy at 0 K (Hartree): -418.027011
Internal energy at 298.15 K (Hartree): -418.018574
Enthalpy at 298.15 K (Hartree): -418.017629
Free energy at 298.15 K (Hartree): -418.06056
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1701.7378920461
Atomization energy at 298.15 K (kcal/mol): -1711.5527603151
Atomization enthalpy at 298.15 K (kcal/mol): -1721.035048814
Atomization free energy at 298.15 K (kcal/mol): -1586.2900412441