Molecule SMILES: CCC(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.71832, 0.82503, 0.70828
Dipole moment mu (Debye): 3.3873
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1537.7652
Zero-point vibrational energy (Hartree): 0.121599
Internal energy at 0 K (Hartree): -475.092614
Internal energy at 298.15 K (Hartree): -475.082907
Enthalpy at 298.15 K (Hartree): -475.081963
Free energy at 298.15 K (Hartree): -475.128516
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1618.4994507051
Atomization energy at 298.15 K (kcal/mol): -1626.628202291
Atomization enthalpy at 298.15 K (kcal/mol): -1635.518122294
Atomization free energy at 298.15 K (kcal/mol): -1511.0096690411