Molecule SMILES: COC=NC1CCC1C
Rotational constants A, B, C (GHz): 4.03911, 0.72857, 0.66391
Dipole moment mu (Debye): 2.8565
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1780.6157
Zero-point vibrational energy (Hartree): 0.192576
Internal energy at 0 K (Hartree): -404.335009
Internal energy at 298.15 K (Hartree): -404.324724
Enthalpy at 298.15 K (Hartree): -404.323779
Free energy at 298.15 K (Hartree): -404.371646
Heat capacity at 298.15 K (cal/mol K): 36.395
Atomization energy at 0 K (kcal/mol): -2042.928340544
Atomization energy at 298.15 K (kcal/mol): -2056.02696341
Atomization enthalpy at 298.15 K (kcal/mol): -2068.474231934
Atomization free energy at 298.15 K (kcal/mol): -1896.298940023