Molecule SMILES: C1C2CC3OCC3N12
Rotational constants A, B, C (GHz): 3.67167, 2.41804, 1.96492
Dipole moment mu (Debye): 0.7396
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 739.5698
Zero-point vibrational energy (Hartree): 0.145216
Internal energy at 0 K (Hartree): -363.819852
Internal energy at 298.15 K (Hartree): -363.813895
Enthalpy at 298.15 K (Hartree): -363.812951
Free energy at 298.15 K (Hartree): -363.849639
Heat capacity at 298.15 K (cal/mol K): 24.432
Atomization energy at 0 K (kcal/mol): -1624.1959774071
Atomization energy at 298.15 K (kcal/mol): -1635.5670679961
Atomization enthalpy at 298.15 K (kcal/mol): -1645.050611513
Atomization free energy at 298.15 K (kcal/mol): -1509.1371821851