Molecule SMILES: C1CC23COCC2(C1)N3
Rotational constants A, B, C (GHz): 3.19648, 1.61472, 1.3534
Dipole moment mu (Debye): 3.2252
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1009.7958
Zero-point vibrational energy (Hartree): 0.174762
Internal energy at 0 K (Hartree): -403.139849
Internal energy at 298.15 K (Hartree): -403.132711
Enthalpy at 298.15 K (Hartree): -403.131767
Free energy at 298.15 K (Hartree): -403.171014
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1920.8063040181
Atomization energy at 298.15 K (kcal/mol): -1934.102592219
Atomization enthalpy at 298.15 K (kcal/mol): -1945.364496242
Atomization free energy at 298.15 K (kcal/mol): -1784.114136021