Molecule SMILES: C1CC(C1)OC(=O)CN
Rotational constants A, B, C (GHz): 5.09376, 0.76159, 0.71244
Dipole moment mu (Debye): 1.8441
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1635.7696
Zero-point vibrational energy (Hartree): 0.170786
Internal energy at 0 K (Hartree): -440.304501
Internal energy at 298.15 K (Hartree): -440.294792
Enthalpy at 298.15 K (Hartree): -440.293847
Free energy at 298.15 K (Hartree): -440.340687
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1887.451063123
Atomization energy at 298.15 K (kcal/mol): -1899.133398176
Atomization enthalpy at 298.15 K (kcal/mol): -1910.39467469
Atomization free energy at 298.15 K (kcal/mol): -1753.653594143