Molecule SMILES: CCCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.83442, 0.83837, 0.73128
Dipole moment mu (Debye): 4.387
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1583.5919
Zero-point vibrational energy (Hartree): 0.171482
Internal energy at 0 K (Hartree): -403.206121
Internal energy at 298.15 K (Hartree): -403.196975
Enthalpy at 298.15 K (Hartree): -403.196031
Free energy at 298.15 K (Hartree): -403.240666
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1962.392580466
Atomization energy at 298.15 K (kcal/mol): -1974.4288305951
Atomization enthalpy at 298.15 K (kcal/mol): -1985.690734618
Atomization free energy at 298.15 K (kcal/mol): -1827.821392889