Molecule SMILES: COC=NCC1(C)CO1
Rotational constants A, B, C (GHz): 3.68148, 0.74916, 0.70873
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1686.2618
Zero-point vibrational energy (Hartree): 0.167643
Internal energy at 0 K (Hartree): -440.258097
Internal energy at 298.15 K (Hartree): -440.247664
Enthalpy at 298.15 K (Hartree): -440.24672
Free energy at 298.15 K (Hartree): -440.29538
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -1858.3321354871
Atomization energy at 298.15 K (kcal/mol): -1869.5601540241
Atomization enthalpy at 298.15 K (kcal/mol): -1880.822058047
Atomization free energy at 298.15 K (kcal/mol): -1725.2230438801