Molecule SMILES: CCOC1CN2CC12
Rotational constants A, B, C (GHz): 5.50356, 1.14049, 1.07788
Dipole moment mu (Debye): 1.696
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1167.3773
Zero-point vibrational energy (Hartree): 0.165322
Internal energy at 0 K (Hartree): -365.006444
Internal energy at 298.15 K (Hartree): -364.998367
Enthalpy at 298.15 K (Hartree): -364.997423
Free energy at 298.15 K (Hartree): -365.039461
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1740.941516821
Atomization energy at 298.15 K (kcal/mol): -1752.759393818
Atomization enthalpy at 298.15 K (kcal/mol): -1763.428929345
Atomization free energy at 298.15 K (kcal/mol): -1614.538613897