Molecule SMILES: CC1(CN1C2COC2)C
Rotational constants A, B, C (GHz): 3.29986, 0.98555, 0.93073
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1388.0904
Zero-point vibrational energy (Hartree): 0.192587
Internal energy at 0 K (Hartree): -404.298669
Internal energy at 298.15 K (Hartree): -404.288978
Enthalpy at 298.15 K (Hartree): -404.288033
Free energy at 298.15 K (Hartree): -404.333791
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -2020.1246634841
Atomization energy at 298.15 K (kcal/mol): -2033.596026696
Atomization enthalpy at 298.15 K (kcal/mol): -2046.04329522
Atomization free energy at 298.15 K (kcal/mol): -1872.5445868281