Molecule SMILES: O=CCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.08474, 0.62718, 0.57297
Dipole moment mu (Debye): 2.7867
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1846.4518
Zero-point vibrational energy (Hartree): 0.145113
Internal energy at 0 K (Hartree): -439.07344
Internal energy at 298.15 K (Hartree): -439.063813
Enthalpy at 298.15 K (Hartree): -439.062869
Free energy at 298.15 K (Hartree): -439.109873
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1742.800825988
Atomization energy at 298.15 K (kcal/mol): -1752.757511291
Atomization enthalpy at 298.15 K (kcal/mol): -1762.833423304
Atomization free energy at 298.15 K (kcal/mol): -1622.5293135031