Molecule SMILES: CN1CCc2c1ocn2
Rotational constants A, B, C (GHz): 3.01485, 1.71862, 1.13305
Dipole moment mu (Debye): 2.5856
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1047.4764
Zero-point vibrational energy (Hartree): 0.138598
Internal energy at 0 K (Hartree): -418.020268
Internal energy at 298.15 K (Hartree): -418.01282
Enthalpy at 298.15 K (Hartree): -418.011876
Free energy at 298.15 K (Hartree): -418.052174
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1697.506598859
Atomization energy at 298.15 K (kcal/mol): -1707.942073529
Atomization enthalpy at 298.15 K (kcal/mol): -1717.424989537
Atomization free energy at 298.15 K (kcal/mol): -1581.02775077