Molecule SMILES: CNC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.31668, 1.46281, 0.99814
Dipole moment mu (Debye): 3.2008
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1211.2004
Zero-point vibrational energy (Hartree): 0.147069
Internal energy at 0 K (Hartree): -439.078962
Internal energy at 298.15 K (Hartree): -439.070191
Enthalpy at 298.15 K (Hartree): -439.069247
Free energy at 298.15 K (Hartree): -439.112749
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1746.265930686
Atomization energy at 298.15 K (kcal/mol): -1756.759763693
Atomization enthalpy at 298.15 K (kcal/mol): -1766.8356757061
Atomization free energy at 298.15 K (kcal/mol): -1624.334029387