Molecule SMILES: CNC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.26633, 1.2089, 0.98641
Dipole moment mu (Debye): 4.9692
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1222.804
Zero-point vibrational energy (Hartree): 0.147008
Internal energy at 0 K (Hartree): -439.061277
Internal energy at 298.15 K (Hartree): -439.052406
Enthalpy at 298.15 K (Hartree): -439.051462
Free energy at 298.15 K (Hartree): -439.095918
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1735.168434021
Atomization energy at 298.15 K (kcal/mol): -1745.599516128
Atomization enthalpy at 298.15 K (kcal/mol): -1755.675428141
Atomization free energy at 298.15 K (kcal/mol): -1613.772425408