Molecule SMILES: NC(=O)OC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.0435, 1.13722, 1.03754
Dipole moment mu (Debye): 2.1817
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1187.8095
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -439.084122
Internal energy at 298.15 K (Hartree): -439.07604
Enthalpy at 298.15 K (Hartree): -439.075095
Free energy at 298.15 K (Hartree): -439.117204
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1749.503877126
Atomization energy at 298.15 K (kcal/mol): -1760.430063834
Atomization enthalpy at 298.15 K (kcal/mol): -1770.505348338
Atomization free energy at 298.15 K (kcal/mol): -1627.129581982