Molecule SMILES: O=CCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.22336, 0.69638, 0.62591
Dipole moment mu (Debye): 3.5423
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1710.4431
Zero-point vibrational energy (Hartree): 0.145568
Internal energy at 0 K (Hartree): -439.084488
Internal energy at 298.15 K (Hartree): -439.075145
Enthalpy at 298.15 K (Hartree): -439.0742
Free energy at 298.15 K (Hartree): -439.120373
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1749.7335454201
Atomization energy at 298.15 K (kcal/mol): -1759.868443279
Atomization enthalpy at 298.15 K (kcal/mol): -1769.943727783
Atomization free energy at 298.15 K (kcal/mol): -1629.1181580031