Molecule SMILES: CCC(O)(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.86819, 1.39984, 1.15442
Dipole moment mu (Debye): 3.0641
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1209.3378
Zero-point vibrational energy (Hartree): 0.168537
Internal energy at 0 K (Hartree): -477.459183
Internal energy at 298.15 K (Hartree): -477.448407
Enthalpy at 298.15 K (Hartree): -477.447463
Free energy at 298.15 K (Hartree): -477.494898
Heat capacity at 298.15 K (cal/mol K): 39.303
Atomization energy at 0 K (kcal/mol): -1847.8395574981
Atomization energy at 298.15 K (kcal/mol): -1858.851712939
Atomization enthalpy at 298.15 K (kcal/mol): -1870.113616962
Atomization free energy at 298.15 K (kcal/mol): -1713.490508107