Molecule SMILES: CCC(=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.49189, 1.00166, 0.82726
Dipole moment mu (Debye): 4.5593
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1361.218
Zero-point vibrational energy (Hartree): 0.136858
Internal energy at 0 K (Hartree): -418.076432
Internal energy at 298.15 K (Hartree): -418.067883
Enthalpy at 298.15 K (Hartree): -418.066939
Free energy at 298.15 K (Hartree): -418.110588
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1732.7500143351
Atomization energy at 298.15 K (kcal/mol): -1742.494601596
Atomization enthalpy at 298.15 K (kcal/mol): -1751.977517604
Atomization free energy at 298.15 K (kcal/mol): -1617.683061496