Molecule SMILES: CNC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 3.36432, 0.96205, 0.78336
Dipole moment mu (Debye): 3.9632
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1476.7087
Zero-point vibrational energy (Hartree): 0.170817
Internal energy at 0 K (Hartree): -440.302903
Internal energy at 298.15 K (Hartree): -440.293125
Enthalpy at 298.15 K (Hartree): -440.292181
Free energy at 298.15 K (Hartree): -440.339158
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1886.4483037411
Atomization energy at 298.15 K (kcal/mol): -1898.087340673
Atomization enthalpy at 298.15 K (kcal/mol): -1909.349244696
Atomization free energy at 298.15 K (kcal/mol): -1752.694132882