Molecule SMILES: C1CC12COC(=O)CN2
Rotational constants A, B, C (GHz): 3.63515, 1.24951, 1.08622
Dipole moment mu (Debye): 4.0924
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1131.8935
Zero-point vibrational energy (Hartree): 0.149284
Internal energy at 0 K (Hartree): -439.098411
Internal energy at 298.15 K (Hartree): -439.090525
Enthalpy at 298.15 K (Hartree): -439.089581
Free energy at 298.15 K (Hartree): -439.131081
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1758.470353227
Atomization energy at 298.15 K (kcal/mol): -1769.5195316991
Atomization enthalpy at 298.15 K (kcal/mol): -1779.595443712
Atomization free energy at 298.15 K (kcal/mol): -1635.837524375