Molecule SMILES: C1C=CCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.2956, 1.59081, 0.99775
Dipole moment mu (Debye): 5.2648
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1171.6857
Zero-point vibrational energy (Hartree): 0.14908
Internal energy at 0 K (Hartree): -401.984566
Internal energy at 298.15 K (Hartree): -401.97635
Enthalpy at 298.15 K (Hartree): -401.975406
Free energy at 298.15 K (Hartree): -402.017219
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1823.707443885
Atomization energy at 298.15 K (kcal/mol): -1834.5501718961
Atomization enthalpy at 298.15 K (kcal/mol): -1844.626083909
Atomization free energy at 298.15 K (kcal/mol): -1701.319971052