Molecule SMILES: CCC(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 3.03093, 1.51046, 1.3526
Dipole moment mu (Debye): 2.5699
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1023.8937
Zero-point vibrational energy (Hartree): 0.16332
Internal energy at 0 K (Hartree): -402.245033
Internal energy at 298.15 K (Hartree): -402.235337
Enthalpy at 298.15 K (Hartree): -402.234393
Free energy at 298.15 K (Hartree): -402.27898
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1753.9824088591
Atomization energy at 298.15 K (kcal/mol): -1764.783721276
Atomization enthalpy at 298.15 K (kcal/mol): -1775.453256803
Atomization free energy at 298.15 K (kcal/mol): -1627.907065633