Molecule SMILES: CC1(CNC(=O)OC1)C
Rotational constants A, B, C (GHz): 3.25256, 1.22527, 1.12451
Dipole moment mu (Debye): 5.2825
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1170.8719
Zero-point vibrational energy (Hartree): 0.171677
Internal energy at 0 K (Hartree): -440.345351
Internal energy at 298.15 K (Hartree): -440.336322
Enthalpy at 298.15 K (Hartree): -440.335378
Free energy at 298.15 K (Hartree): -440.378819
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1913.084805773
Atomization energy at 298.15 K (kcal/mol): -1925.1938469461
Atomization enthalpy at 298.15 K (kcal/mol): -1936.455750969
Atomization free energy at 298.15 K (kcal/mol): -1777.5817673311