Molecule SMILES: CN(C)C(=O)CCC=O
Rotational constants A, B, C (GHz): 4.08373, 0.68913, 0.60588
Dipole moment mu (Debye): 4.7977
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1811.6561
Zero-point vibrational energy (Hartree): 0.16764
Internal energy at 0 K (Hartree): -440.323638
Internal energy at 298.15 K (Hartree): -440.312649
Enthalpy at 298.15 K (Hartree): -440.311705
Free energy at 298.15 K (Hartree): -440.361739
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1899.4597028561
Atomization energy at 298.15 K (kcal/mol): -1910.338826389
Atomization enthalpy at 298.15 K (kcal/mol): -1921.600730412
Atomization free energy at 298.15 K (kcal/mol): -1766.863913611