Molecule SMILES: CC12COC1C1CCN21
Rotational constants A, B, C (GHz): 2.66209, 1.77915, 1.47852
Dipole moment mu (Debye): 0.5085
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 989.9538
Zero-point vibrational energy (Hartree): 0.172007
Internal energy at 0 K (Hartree): -403.076596
Internal energy at 298.15 K (Hartree): -403.068948
Enthalpy at 298.15 K (Hartree): -403.068003
Free energy at 298.15 K (Hartree): -403.10859
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1881.1144772411
Atomization energy at 298.15 K (kcal/mol): -1894.090735852
Atomization enthalpy at 298.15 K (kcal/mol): -1905.352012366
Atomization free energy at 298.15 K (kcal/mol): -1744.942514205