Molecule SMILES: CC12CCN1C1COC21
Rotational constants A, B, C (GHz): 2.72059, 1.74733, 1.50649
Dipole moment mu (Debye): 0.2486
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 983.3957
Zero-point vibrational energy (Hartree): 0.171911
Internal energy at 0 K (Hartree): -403.07713
Internal energy at 298.15 K (Hartree): -403.069482
Enthalpy at 298.15 K (Hartree): -403.068538
Free energy at 298.15 K (Hartree): -403.109095
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1881.449567047
Atomization energy at 298.15 K (kcal/mol): -1894.4258256581
Atomization enthalpy at 298.15 K (kcal/mol): -1905.687729681
Atomization free energy at 298.15 K (kcal/mol): -1745.2594062501