Molecule SMILES: OC1C(=O)NC11COC1
Rotational constants A, B, C (GHz): 3.32871, 1.25344, 1.06144
Dipole moment mu (Debye): 1.2085
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1115.2876
Zero-point vibrational energy (Hartree): 0.123335
Internal energy at 0 K (Hartree): -475.007079
Internal energy at 298.15 K (Hartree): -474.99858
Enthalpy at 298.15 K (Hartree): -474.997636
Free energy at 298.15 K (Hartree): -475.040827
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1564.82546839
Atomization energy at 298.15 K (kcal/mol): -1573.712250848
Atomization enthalpy at 298.15 K (kcal/mol): -1582.602170851
Atomization free energy at 298.15 K (kcal/mol): -1455.98403234