Molecule SMILES: CC1OC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.39445, 1.74924, 1.17672
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1065.7643
Zero-point vibrational energy (Hartree): 0.148397
Internal energy at 0 K (Hartree): -439.099082
Internal energy at 298.15 K (Hartree): -439.091145
Enthalpy at 298.15 K (Hartree): -439.0902
Free energy at 298.15 K (Hartree): -439.131563
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1758.8914117661
Atomization energy at 298.15 K (kcal/mol): -1769.908587279
Atomization enthalpy at 298.15 K (kcal/mol): -1779.983871783
Atomization free energy at 298.15 K (kcal/mol): -1636.1399837131