Molecule SMILES: CCC1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.41316, 1.39581, 0.94346
Dipole moment mu (Debye): 3.437
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1277.9592
Zero-point vibrational energy (Hartree): 0.172477
Internal energy at 0 K (Hartree): -403.201464
Internal energy at 298.15 K (Hartree): -403.192517
Enthalpy at 298.15 K (Hartree): -403.191573
Free energy at 298.15 K (Hartree): -403.235897
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1959.4702710531
Atomization energy at 298.15 K (kcal/mol): -1971.6313954731
Atomization enthalpy at 298.15 K (kcal/mol): -1982.893299496
Atomization free energy at 298.15 K (kcal/mol): -1824.8288024681