Molecule SMILES: CCC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 4.65375, 1.21745, 0.98261
Dipole moment mu (Debye): 3.7721
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1167.6855
Zero-point vibrational energy (Hartree): 0.140459
Internal energy at 0 K (Hartree): -401.060939
Internal energy at 298.15 K (Hartree): -401.051817
Enthalpy at 298.15 K (Hartree): -401.050873
Free energy at 298.15 K (Hartree): -401.095202
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1638.8043869271
Atomization energy at 298.15 K (kcal/mol): -1648.1887840221
Atomization enthalpy at 298.15 K (kcal/mol): -1657.6723275391
Atomization free energy at 298.15 K (kcal/mol): -1526.298298317