Molecule SMILES: NC(=O)OC1CC2CC12
Rotational constants A, B, C (GHz): 4.15294, 1.02275, 0.91415
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1291.0146
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -439.101934
Internal energy at 298.15 K (Hartree): -439.09349
Enthalpy at 298.15 K (Hartree): -439.092545
Free energy at 298.15 K (Hartree): -439.13593
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1760.6810674341
Atomization energy at 298.15 K (kcal/mol): -1771.380095884
Atomization enthalpy at 298.15 K (kcal/mol): -1781.455380388
Atomization free energy at 298.15 K (kcal/mol): -1638.880315516