Molecule SMILES: CC1CN1C1=COC=C1
Rotational constants A, B, C (GHz): 3.65608, 1.18662, 1.01983
Dipole moment mu (Debye): 1.7485
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1193.7981
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -401.941148
Internal energy at 298.15 K (Hartree): -401.933073
Enthalpy at 298.15 K (Hartree): -401.932129
Free energy at 298.15 K (Hartree): -401.974342
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1796.462258123
Atomization energy at 298.15 K (kcal/mol): -1807.393464903
Atomization enthalpy at 298.15 K (kcal/mol): -1817.469376916
Atomization free energy at 298.15 K (kcal/mol): -1674.414267659