Molecule SMILES: CNC(=O)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.32486, 1.36041, 0.99635
Dipole moment mu (Debye): 2.8883
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1267.8672
Zero-point vibrational energy (Hartree): 0.169333
Internal energy at 0 K (Hartree): -440.29663
Internal energy at 298.15 K (Hartree): -440.286519
Enthalpy at 298.15 K (Hartree): -440.285575
Free energy at 298.15 K (Hartree): -440.331948
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1882.511939784
Atomization energy at 298.15 K (kcal/mol): -1893.942016219
Atomization enthalpy at 298.15 K (kcal/mol): -1905.203920242
Atomization free energy at 298.15 K (kcal/mol): -1748.169792992