Molecule SMILES: CC1C2C3OCC3CN12
Rotational constants A, B, C (GHz): 2.61481, 1.72708, 1.52097
Dipole moment mu (Debye): 1.1324
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 982.1722
Zero-point vibrational energy (Hartree): 0.173183
Internal energy at 0 K (Hartree): -403.101715
Internal energy at 298.15 K (Hartree): -403.094102
Enthalpy at 298.15 K (Hartree): -403.093158
Free energy at 298.15 K (Hartree): -403.133734
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1896.8768758121
Atomization energy at 298.15 K (kcal/mol): -1909.8750972381
Atomization enthalpy at 298.15 K (kcal/mol): -1921.137001261
Atomization free energy at 298.15 K (kcal/mol): -1760.720600501