Molecule SMILES: CNC(=O)C1COC1
Rotational constants A, B, C (GHz): 5.7069, 1.11174, 1.08233
Dipole moment mu (Debye): 4.5614
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1138.643
Zero-point vibrational energy (Hartree): 0.142237
Internal energy at 0 K (Hartree): -401.004964
Internal energy at 298.15 K (Hartree): -400.996343
Enthalpy at 298.15 K (Hartree): -400.995399
Free energy at 298.15 K (Hartree): -401.039789
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1603.679570652
Atomization energy at 298.15 K (kcal/mol): -1613.378349756
Atomization enthalpy at 298.15 K (kcal/mol): -1622.861893273
Atomization free energy at 298.15 K (kcal/mol): -1491.5261421