Molecule SMILES: CCC(C=O)C(=O)NC
Rotational constants A, B, C (GHz): 2.40779, 1.10548, 0.80156
Dipole moment mu (Debye): 1.2764
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1468.8075
Zero-point vibrational energy (Hartree): 0.168272
Internal energy at 0 K (Hartree): -440.335012
Internal energy at 298.15 K (Hartree): -440.324225
Enthalpy at 298.15 K (Hartree): -440.323281
Free energy at 298.15 K (Hartree): -440.372021
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1906.5969902221
Atomization energy at 298.15 K (kcal/mol): -1917.602870573
Atomization enthalpy at 298.15 K (kcal/mol): -1928.8647745961
Atomization free energy at 298.15 K (kcal/mol): -1773.315961149