Molecule SMILES: NC(=O)C12CC(C1)C2O
Rotational constants A, B, C (GHz): 2.59445, 1.57879, 1.17101
Dipole moment mu (Debye): 4.3847
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1070.5357
Zero-point vibrational energy (Hartree): 0.148259
Internal energy at 0 K (Hartree): -439.069352
Internal energy at 298.15 K (Hartree): -439.060932
Enthalpy at 298.15 K (Hartree): -439.059988
Free energy at 298.15 K (Hartree): -439.102636
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1740.235569196
Atomization energy at 298.15 K (kcal/mol): -1750.949657862
Atomization enthalpy at 298.15 K (kcal/mol): -1761.025569875
Atomization free energy at 298.15 K (kcal/mol): -1617.9880308701