Molecule SMILES: CNC(=O)OC1CCC1
Rotational constants A, B, C (GHz): 5.17187, 0.78305, 0.73227
Dipole moment mu (Debye): 2.3049
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1613.551
Zero-point vibrational energy (Hartree): 0.170603
Internal energy at 0 K (Hartree): -440.321694
Internal energy at 298.15 K (Hartree): -440.311868
Enthalpy at 298.15 K (Hartree): -440.310924
Free energy at 298.15 K (Hartree): -440.358193
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1898.23982536
Atomization energy at 298.15 K (kcal/mol): -1909.84874186
Atomization enthalpy at 298.15 K (kcal/mol): -1921.110645883
Atomization free energy at 298.15 K (kcal/mol): -1764.638766697