Molecule SMILES: CN1CCN=C2OCC12
Rotational constants A, B, C (GHz): 2.39098, 1.85637, 1.10607
Dipole moment mu (Debye): 3.8183
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1095.5717
Zero-point vibrational energy (Hartree): 0.161498
Internal energy at 0 K (Hartree): -419.183199
Internal energy at 298.15 K (Hartree): -419.175461
Enthalpy at 298.15 K (Hartree): -419.174517
Free energy at 298.15 K (Hartree): -419.215199
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1799.404647824
Atomization energy at 298.15 K (kcal/mol): -1811.435250372
Atomization enthalpy at 298.15 K (kcal/mol): -1822.10415839
Atomization free energy at 298.15 K (kcal/mol): -1669.613823809