Molecule SMILES: CC1CN1C1C2COC12
Rotational constants A, B, C (GHz): 3.70603, 1.17945, 1.10649
Dipole moment mu (Debye): 1.4929
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1186.5202
Zero-point vibrational energy (Hartree): 0.170635
Internal energy at 0 K (Hartree): -403.060211
Internal energy at 298.15 K (Hartree): -403.051895
Enthalpy at 298.15 K (Hartree): -403.050951
Free energy at 298.15 K (Hartree): -403.093608
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1870.832742276
Atomization energy at 298.15 K (kcal/mol): -1883.3898248751
Atomization enthalpy at 298.15 K (kcal/mol): -1894.651728898
Atomization free energy at 298.15 K (kcal/mol): -1735.5411743671