Molecule SMILES: C1CC1C2=CCNC2=O
Rotational constants A, B, C (GHz): 3.31508, 1.32913, 1.03159
Dipole moment mu (Debye): 3.5213
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1168.1829
Zero-point vibrational energy (Hartree): 0.149372
Internal energy at 0 K (Hartree): -401.990575
Internal energy at 298.15 K (Hartree): -401.982507
Enthalpy at 298.15 K (Hartree): -401.981563
Free energy at 298.15 K (Hartree): -402.023491
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1827.478145466
Atomization energy at 298.15 K (kcal/mol): -1838.4137448091
Atomization enthalpy at 298.15 K (kcal/mol): -1848.489656822
Atomization free energy at 298.15 K (kcal/mol): -1705.2557075