Molecule SMILES: CCCC1NC1C(C)=O
Rotational constants A, B, C (GHz): 3.16013, 0.80991, 0.72544
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1687.4789
Zero-point vibrational energy (Hartree): 0.192166
Internal energy at 0 K (Hartree): -404.350141
Internal energy at 298.15 K (Hartree): -404.339612
Enthalpy at 298.15 K (Hartree): -404.338668
Free energy at 298.15 K (Hartree): -404.386719
Heat capacity at 298.15 K (cal/mol K): 37.489
Atomization energy at 0 K (kcal/mol): -2052.423806732
Atomization energy at 298.15 K (kcal/mol): -2065.3693174021
Atomization enthalpy at 298.15 K (kcal/mol): -2077.817213435
Atomization free energy at 298.15 K (kcal/mol): -1905.7573831801