Molecule SMILES: Cc1cn(nn1)CC=O
Rotational constants A, B, C (GHz): 4.75142, 0.86442, 0.78173
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1433.6386
Zero-point vibrational energy (Hartree): 0.123102
Internal energy at 0 K (Hartree): -434.076071
Internal energy at 298.15 K (Hartree): -434.067192
Enthalpy at 298.15 K (Hartree): -434.066248
Free energy at 298.15 K (Hartree): -434.111921
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1583.9193122421
Atomization energy at 298.15 K (kcal/mol): -1592.56764128
Atomization enthalpy at 298.15 K (kcal/mol): -1601.457561283
Atomization free energy at 298.15 K (kcal/mol): -1476.292733616