Molecule SMILES: C1CC11CC2N=COC12
Rotational constants A, B, C (GHz): 3.40585, 1.53303, 1.29093
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1009.7172
Zero-point vibrational energy (Hartree): 0.149771
Internal energy at 0 K (Hartree): -401.93725
Internal energy at 298.15 K (Hartree): -401.930142
Enthalpy at 298.15 K (Hartree): -401.929198
Free energy at 298.15 K (Hartree): -401.969015
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1794.016228041
Atomization energy at 298.15 K (kcal/mol): -1805.554236024
Atomization enthalpy at 298.15 K (kcal/mol): -1815.630148037
Atomization free energy at 298.15 K (kcal/mol): -1671.0715272161