Molecule SMILES: CN1CC2OCCN=C12
Rotational constants A, B, C (GHz): 3.13463, 1.47975, 1.12125
Dipole moment mu (Debye): 1.2539
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1115.9348
Zero-point vibrational energy (Hartree): 0.161069
Internal energy at 0 K (Hartree): -419.186791
Internal energy at 298.15 K (Hartree): -419.178611
Enthalpy at 298.15 K (Hartree): -419.177667
Free energy at 298.15 K (Hartree): -419.219703
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1801.6586601521
Atomization energy at 298.15 K (kcal/mol): -1813.411903722
Atomization enthalpy at 298.15 K (kcal/mol): -1824.08081174
Atomization free energy at 298.15 K (kcal/mol): -1672.440124345