Molecule SMILES: COC=NCC1CN1C
Rotational constants A, B, C (GHz): 3.0557, 0.84682, 0.75408
Dipole moment mu (Debye): 1.8106
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1596.2909
Zero-point vibrational energy (Hartree): 0.180564
Internal energy at 0 K (Hartree): -420.35771
Internal energy at 298.15 K (Hartree): -420.347303
Enthalpy at 298.15 K (Hartree): -420.346359
Free energy at 298.15 K (Hartree): -420.394271
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -1908.569251009
Atomization energy at 298.15 K (kcal/mol): -1920.7021375241
Atomization enthalpy at 298.15 K (kcal/mol): -1932.557037552
Atomization free energy at 298.15 K (kcal/mol): -1768.2695337711