Molecule SMILES: C1CC1C12NC1C1OC21
Rotational constants A, B, C (GHz): 3.60353, 1.28339, 1.16298
Dipole moment mu (Debye): 3.4706
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1104.5439
Zero-point vibrational energy (Hartree): 0.14718
Internal energy at 0 K (Hartree): -401.823459
Internal energy at 298.15 K (Hartree): -401.815943
Enthalpy at 298.15 K (Hartree): -401.814999
Free energy at 298.15 K (Hartree): -401.855801
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1722.6113514221
Atomization energy at 298.15 K (kcal/mol): -1733.8933357331
Atomization enthalpy at 298.15 K (kcal/mol): -1743.969247746
Atomization free energy at 298.15 K (kcal/mol): -1600.02872329