Molecule SMILES: CCCn1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 3.34018, 1.04885, 0.84638
Dipole moment mu (Debye): 2.4507
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1375.2393
Zero-point vibrational energy (Hartree): 0.149023
Internal energy at 0 K (Hartree): -435.317769
Internal energy at 298.15 K (Hartree): -435.308949
Enthalpy at 298.15 K (Hartree): -435.308005
Free energy at 298.15 K (Hartree): -435.352363
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1735.24436261
Atomization energy at 298.15 K (kcal/mol): -1745.706820167
Atomization enthalpy at 298.15 K (kcal/mol): -1755.78273218
Atomization free energy at 298.15 K (kcal/mol): -1613.458670908