Molecule SMILES: CC(CO)CC(N)=O
Rotational constants A, B, C (GHz): 4.56844, 0.95356, 0.92261
Dipole moment mu (Debye): 4.4202
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1303.839
Zero-point vibrational energy (Hartree): 0.163224
Internal energy at 0 K (Hartree): -402.235132
Internal energy at 298.15 K (Hartree): -402.224892
Enthalpy at 298.15 K (Hartree): -402.223948
Free energy at 298.15 K (Hartree): -402.271306
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -1747.7694422501
Atomization energy at 298.15 K (kcal/mol): -1758.229389771
Atomization enthalpy at 298.15 K (kcal/mol): -1768.898925298
Atomization free energy at 298.15 K (kcal/mol): -1623.091561567