Molecule SMILES: C1CC(=O)C=C(C=C1)N
Rotational constants A, B, C (GHz): 2.2551, 1.5933, 0.97037
Dipole moment mu (Debye): 5.021
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1191.5498
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -401.990993
Internal energy at 298.15 K (Hartree): -401.982816
Enthalpy at 298.15 K (Hartree): -401.981872
Free energy at 298.15 K (Hartree): -402.023733
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1827.740444228
Atomization energy at 298.15 K (kcal/mol): -1838.60764509
Atomization enthalpy at 298.15 K (kcal/mol): -1848.683557103
Atomization free energy at 298.15 K (kcal/mol): -1705.407564678