Molecule SMILES: CC1=CCNCC1=O
Rotational constants A, B, C (GHz): 3.12871, 2.07788, 1.30299
Dipole moment mu (Debye): 3.498
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 934.2722
Zero-point vibrational energy (Hartree): 0.143242
Internal energy at 0 K (Hartree): -363.89086
Internal energy at 298.15 K (Hartree): -363.883235
Enthalpy at 298.15 K (Hartree): -363.882291
Free energy at 298.15 K (Hartree): -363.922718
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1668.754136479
Atomization energy at 298.15 K (kcal/mol): -1679.0785420561
Atomization enthalpy at 298.15 K (kcal/mol): -1688.562085573
Atomization free energy at 298.15 K (kcal/mol): -1554.994912396