Molecule SMILES: CC(=NO)CCC(=O)C
Rotational constants A, B, C (GHz): 4.12573, 0.62195, 0.61539
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1873.2052
Zero-point vibrational energy (Hartree): 0.166321
Internal energy at 0 K (Hartree): -440.276039
Internal energy at 298.15 K (Hartree): -440.264921
Enthalpy at 298.15 K (Hartree): -440.263977
Free energy at 298.15 K (Hartree): -440.314193
Heat capacity at 298.15 K (cal/mol K): 38.166
Atomization energy at 0 K (kcal/mol): -1869.5909019651
Atomization energy at 298.15 K (kcal/mol): -1880.3890768371
Atomization enthalpy at 298.15 K (kcal/mol): -1891.65098086
Atomization free energy at 298.15 K (kcal/mol): -1737.028370697