Molecule SMILES: CC1=CCN(C1=O)C=O
Rotational constants A, B, C (GHz): 3.19063, 1.35336, 0.96158
Dipole moment mu (Debye): 6.1844
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1175.7919
Zero-point vibrational energy (Hartree): 0.123811
Internal energy at 0 K (Hartree): -437.959935
Internal energy at 298.15 K (Hartree): -437.951413
Enthalpy at 298.15 K (Hartree): -437.950469
Free energy at 298.15 K (Hartree): -437.993489
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1671.918036857
Atomization energy at 298.15 K (kcal/mol): -1680.7910141171
Atomization enthalpy at 298.15 K (kcal/mol): -1689.68093412
Atomization free energy at 298.15 K (kcal/mol): -1563.210887733