Molecule SMILES: CN1CC2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.70425, 1.64897, 1.52729
Dipole moment mu (Debye): 3.1712
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 968.7599
Zero-point vibrational energy (Hartree): 0.14923
Internal energy at 0 K (Hartree): -401.949043
Internal energy at 298.15 K (Hartree): -401.941603
Enthalpy at 298.15 K (Hartree): -401.940659
Free energy at 298.15 K (Hartree): -401.9807
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1801.4164416781
Atomization energy at 298.15 K (kcal/mol): -1812.746116673
Atomization enthalpy at 298.15 K (kcal/mol): -1822.822028686
Atomization free energy at 298.15 K (kcal/mol): -1678.403969881