Molecule SMILES: CCCc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.3747, 0.75705, 0.68524
Dipole moment mu (Debye): 3.4185
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1621.8986
Zero-point vibrational energy (Hartree): 0.148617
Internal energy at 0 K (Hartree): -435.325054
Internal energy at 298.15 K (Hartree): -435.315945
Enthalpy at 298.15 K (Hartree): -435.315001
Free energy at 298.15 K (Hartree): -435.360287
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1739.8157656751
Atomization energy at 298.15 K (kcal/mol): -1750.096873131
Atomization enthalpy at 298.15 K (kcal/mol): -1760.172785144
Atomization free energy at 298.15 K (kcal/mol): -1618.4310522241