Molecule SMILES: CN1C(=O)COC1=O
Rotational constants A, B, C (GHz): 3.28128, 2.29282, 1.3731
Dipole moment mu (Debye): 1.1778
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 826.9542
Zero-point vibrational energy (Hartree): 0.09619
Internal energy at 0 K (Hartree): -435.82568
Internal energy at 298.15 K (Hartree): -435.818371
Enthalpy at 298.15 K (Hartree): -435.817427
Free energy at 298.15 K (Hartree): -435.858991
Heat capacity at 298.15 K (cal/mol K): 24.863
Atomization energy at 0 K (kcal/mol): -1355.186634161
Atomization energy at 298.15 K (kcal/mol): -1362.153866588
Atomization enthalpy at 298.15 K (kcal/mol): -1369.265426085
Atomization free energy at 298.15 K (kcal/mol): -1268.569056855