Molecule SMILES: CC12OC1CCC21CN1
Rotational constants A, B, C (GHz): 2.362, 1.86417, 1.2934
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1043.3034
Zero-point vibrational energy (Hartree): 0.171799
Internal energy at 0 K (Hartree): -403.124855
Internal energy at 298.15 K (Hartree): -403.116731
Enthalpy at 298.15 K (Hartree): -403.115787
Free energy at 298.15 K (Hartree): -403.157149
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1911.3974340721
Atomization energy at 298.15 K (kcal/mol): -1924.0749983991
Atomization enthalpy at 298.15 K (kcal/mol): -1935.336902422
Atomization free energy at 298.15 K (kcal/mol): -1775.413723736