Molecule SMILES: CNC(=O)C1CC1OC
Rotational constants A, B, C (GHz): 2.47419, 1.15848, 0.97737
Dipole moment mu (Debye): 2.6037
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1324.3218
Zero-point vibrational energy (Hartree): 0.16941
Internal energy at 0 K (Hartree): -440.288098
Internal energy at 298.15 K (Hartree): -440.277902
Enthalpy at 298.15 K (Hartree): -440.276958
Free energy at 298.15 K (Hartree): -440.324171
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1877.158032996
Atomization energy at 298.15 K (kcal/mol): -1888.534771166
Atomization enthalpy at 298.15 K (kcal/mol): -1899.796675189
Atomization free energy at 298.15 K (kcal/mol): -1743.289655499