Molecule SMILES: c1c[nH]nc1CCC=O
Rotational constants A, B, C (GHz): 6.09112, 0.69361, 0.65524
Dipole moment mu (Debye): 4.2291
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1641.1172
Zero-point vibrational energy (Hartree): 0.136686
Internal energy at 0 K (Hartree): -418.040045
Internal energy at 298.15 K (Hartree): -418.031424
Enthalpy at 298.15 K (Hartree): -418.03048
Free energy at 298.15 K (Hartree): -418.075639
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1709.9168443521
Atomization energy at 298.15 K (kcal/mol): -1719.616250965
Atomization enthalpy at 298.15 K (kcal/mol): -1729.099166973
Atomization free energy at 298.15 K (kcal/mol): -1595.7522494551