Molecule SMILES: CC1=CCCNCC1=O
Rotational constants A, B, C (GHz): 2.40545, 1.50417, 0.96875
Dipole moment mu (Debye): 3.296
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1234.4345
Zero-point vibrational energy (Hartree): 0.172161
Internal energy at 0 K (Hartree): -403.170408
Internal energy at 298.15 K (Hartree): -403.161546
Enthalpy at 298.15 K (Hartree): -403.160602
Free energy at 298.15 K (Hartree): -403.204973
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -1939.982351549
Atomization energy at 298.15 K (kcal/mol): -1952.196814234
Atomization enthalpy at 298.15 K (kcal/mol): -1963.458718257
Atomization free energy at 298.15 K (kcal/mol): -1805.4237141521