Molecule SMILES: CCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.13014, 0.90609, 0.85296
Dipole moment mu (Debye): 3.9461
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1379.3143
Zero-point vibrational energy (Hartree): 0.165141
Internal energy at 0 K (Hartree): -365.096791
Internal energy at 298.15 K (Hartree): -365.08807
Enthalpy at 298.15 K (Hartree): -365.087125
Free energy at 298.15 K (Hartree): -365.130709
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1797.6350724441
Atomization energy at 298.15 K (kcal/mol): -1809.0488336451
Atomization enthalpy at 298.15 K (kcal/mol): -1819.717741663
Atomization free energy at 298.15 K (kcal/mol): -1671.7975551291