Molecule SMILES: CN1CC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.32888, 1.2767, 0.98349
Dipole moment mu (Debye): 6.1408
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1199.5817
Zero-point vibrational energy (Hartree): 0.148992
Internal energy at 0 K (Hartree): -401.970742
Internal energy at 298.15 K (Hartree): -401.962317
Enthalpy at 298.15 K (Hartree): -401.961372
Free energy at 298.15 K (Hartree): -402.004317
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1815.032759469
Atomization energy at 298.15 K (kcal/mol): -1825.744338099
Atomization enthalpy at 298.15 K (kcal/mol): -1835.819622603
Atomization free energy at 298.15 K (kcal/mol): -1693.2238499341