Molecule SMILES: CCC(=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.52613, 0.96855, 0.80569
Dipole moment mu (Debye): 1.5993
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1385.3868
Zero-point vibrational energy (Hartree): 0.137162
Internal energy at 0 K (Hartree): -418.056733
Internal energy at 298.15 K (Hartree): -418.048216
Enthalpy at 298.15 K (Hartree): -418.047272
Free energy at 298.15 K (Hartree): -418.090835
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1720.3887145441
Atomization energy at 298.15 K (kcal/mol): -1730.1533820931
Atomization enthalpy at 298.15 K (kcal/mol): -1739.636298101
Atomization free energy at 298.15 K (kcal/mol): -1605.2878762191