Molecule SMILES: CC(=O)n1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 2.86287, 1.63811, 1.04863
Dipole moment mu (Debye): 5.5568
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1058.2726
Zero-point vibrational energy (Hartree): 0.101226
Internal energy at 0 K (Hartree): -470.072037
Internal energy at 298.15 K (Hartree): -470.064071
Enthalpy at 298.15 K (Hartree): -470.063127
Free energy at 298.15 K (Hartree): -470.10505
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1445.054708087
Atomization energy at 298.15 K (kcal/mol): -1452.498219845
Atomization enthalpy at 298.15 K (kcal/mol): -1460.202147838
Atomization free energy at 298.15 K (kcal/mol): -1348.762824528