Molecule SMILES: CC1C2OCC3CN1C23
Rotational constants A, B, C (GHz): 2.58917, 1.93942, 1.5906
Dipole moment mu (Debye): 1.0464
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 943.9867
Zero-point vibrational energy (Hartree): 0.173445
Internal energy at 0 K (Hartree): -403.108802
Internal energy at 298.15 K (Hartree): -403.10152
Enthalpy at 298.15 K (Hartree): -403.100576
Free energy at 298.15 K (Hartree): -403.140388
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1901.3240320951
Atomization energy at 298.15 K (kcal/mol): -1914.529959
Atomization enthalpy at 298.15 K (kcal/mol): -1925.791863023
Atomization free energy at 298.15 K (kcal/mol): -1764.896045387