Molecule SMILES: CC(O)CCC(N)=O
Rotational constants A, B, C (GHz): 4.70682, 0.87119, 0.82607
Dipole moment mu (Debye): 2.2424
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1426.1213
Zero-point vibrational energy (Hartree): 0.163489
Internal energy at 0 K (Hartree): -402.241446
Internal energy at 298.15 K (Hartree): -402.231525
Enthalpy at 298.15 K (Hartree): -402.230581
Free energy at 298.15 K (Hartree): -402.277093
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1751.7315340761
Atomization energy at 298.15 K (kcal/mol): -1762.391656968
Atomization enthalpy at 298.15 K (kcal/mol): -1773.061192495
Atomization free energy at 298.15 K (kcal/mol): -1626.72295615