Molecule SMILES: CC(=N)OC1CN2CC12
Rotational constants A, B, C (GHz): 4.04873, 1.01206, 0.90162
Dipole moment mu (Debye): 1.6146
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1328.8634
Zero-point vibrational energy (Hartree): 0.159191
Internal energy at 0 K (Hartree): -419.164816
Internal energy at 298.15 K (Hartree): -419.156169
Enthalpy at 298.15 K (Hartree): -419.155225
Free energy at 298.15 K (Hartree): -419.198839
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1787.869149877
Atomization energy at 298.15 K (kcal/mol): -1799.329346744
Atomization enthalpy at 298.15 K (kcal/mol): -1809.998254762
Atomization free energy at 298.15 K (kcal/mol): -1659.347776569