Molecule SMILES: C1OC11CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.63424, 1.56953, 1.39752
Dipole moment mu (Debye): 3.0574
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 961.4282
Zero-point vibrational energy (Hartree): 0.149854
Internal energy at 0 K (Hartree): -401.892921
Internal energy at 298.15 K (Hartree): -401.886223
Enthalpy at 298.15 K (Hartree): -401.885279
Free energy at 298.15 K (Hartree): -401.923878
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1766.1993815801
Atomization energy at 298.15 K (kcal/mol): -1777.9946682531
Atomization enthalpy at 298.15 K (kcal/mol): -1788.070580266
Atomization free energy at 298.15 K (kcal/mol): -1642.747653483