Molecule SMILES: CC1OC11CN2CC12
Rotational constants A, B, C (GHz): 4.66176, 1.51227, 1.47613
Dipole moment mu (Debye): 2.5749
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 924.3077
Zero-point vibrational energy (Hartree): 0.141615
Internal energy at 0 K (Hartree): -363.794034
Internal energy at 298.15 K (Hartree): -363.786767
Enthalpy at 298.15 K (Hartree): -363.785822
Free energy at 298.15 K (Hartree): -363.825375
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1607.9949500451
Atomization energy at 298.15 K (kcal/mol): -1618.544003844
Atomization enthalpy at 298.15 K (kcal/mol): -1628.026919852
Atomization free energy at 298.15 K (kcal/mol): -1493.911303809