Molecule SMILES: COCC1NC(=O)C1C
Rotational constants A, B, C (GHz): 3.19501, 0.90845, 0.778
Dipole moment mu (Debye): 3.9742
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1512.3573
Zero-point vibrational energy (Hartree): 0.169455
Internal energy at 0 K (Hartree): -440.299148
Internal energy at 298.15 K (Hartree): -440.289113
Enthalpy at 298.15 K (Hartree): -440.288169
Free energy at 298.15 K (Hartree): -440.334994
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1884.092007446
Atomization energy at 298.15 K (kcal/mol): -1895.569774565
Atomization enthalpy at 298.15 K (kcal/mol): -1906.831678588
Atomization free energy at 298.15 K (kcal/mol): -1750.081185406