Molecule SMILES: C(CCC(=O)N)CC=O
Rotational constants A, B, C (GHz): 6.76697, 0.45762, 0.4399
Dipole moment mu (Debye): 4.2488
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2364.0009
Zero-point vibrational energy (Hartree): 0.168034
Internal energy at 0 K (Hartree): -440.336546
Internal energy at 298.15 K (Hartree): -440.325476
Enthalpy at 298.15 K (Hartree): -440.324532
Free energy at 298.15 K (Hartree): -440.375419
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1907.559589028
Atomization energy at 298.15 K (kcal/mol): -1918.387884332
Atomization enthalpy at 298.15 K (kcal/mol): -1929.649788355
Atomization free energy at 298.15 K (kcal/mol): -1775.4482367311