Molecule SMILES: CCC(C)(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.9377, 1.32043, 1.1712
Dipole moment mu (Debye): 2.0417
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1240.4449
Zero-point vibrational energy (Hartree): 0.191305
Internal energy at 0 K (Hartree): -441.521817
Internal energy at 298.15 K (Hartree): -441.510251
Enthalpy at 298.15 K (Hartree): -441.509307
Free energy at 298.15 K (Hartree): -441.558843
Heat capacity at 298.15 K (cal/mol K): 41.322
Atomization energy at 0 K (kcal/mol): -2023.4761890531
Atomization energy at 298.15 K (kcal/mol): -2035.770345381
Atomization enthalpy at 298.15 K (kcal/mol): -2048.218241414
Atomization free energy at 298.15 K (kcal/mol): -1876.8348658611