Molecule SMILES: c1c[nH]nc1CC=O
Rotational constants A, B, C (GHz): 6.11471, 1.19285, 1.08325
Dipole moment mu (Debye): 4.049
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1043.8208
Zero-point vibrational energy (Hartree): 0.108303
Internal energy at 0 K (Hartree): -378.752228
Internal energy at 298.15 K (Hartree): -378.745037
Enthalpy at 298.15 K (Hartree): -378.744093
Free energy at 298.15 K (Hartree): -378.785204
Heat capacity at 298.15 K (cal/mol K): 25.245
Atomization energy at 0 K (kcal/mol): -1433.499757361
Atomization energy at 298.15 K (kcal/mol): -1441.430216103
Atomization enthalpy at 298.15 K (kcal/mol): -1449.134771605
Atomization free energy at 298.15 K (kcal/mol): -1340.1904240791