Molecule SMILES: CC12C(O)C1CN1CC21
Rotational constants A, B, C (GHz): 2.17974, 1.80487, 1.48622
Dipole moment mu (Debye): 2.2693
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1017.686
Zero-point vibrational energy (Hartree): 0.171879
Internal energy at 0 K (Hartree): -403.103084
Internal energy at 298.15 K (Hartree): -403.094948
Enthalpy at 298.15 K (Hartree): -403.094004
Free energy at 298.15 K (Hartree): -403.135105
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1897.7359356331
Atomization energy at 298.15 K (kcal/mol): -1910.405969852
Atomization enthalpy at 298.15 K (kcal/mol): -1921.667873875
Atomization free energy at 298.15 K (kcal/mol): -1761.58091534