Molecule SMILES: c1c2n(cn1)CCC2=O
Rotational constants A, B, C (GHz): 3.22993, 1.67261, 1.11724
Dipole moment mu (Debye): 4.5289
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1011.8014
Zero-point vibrational energy (Hartree): 0.116463
Internal energy at 0 K (Hartree): -416.876297
Internal energy at 298.15 K (Hartree): -416.869546
Enthalpy at 298.15 K (Hartree): -416.868602
Free energy at 298.15 K (Hartree): -416.908019
Heat capacity at 298.15 K (cal/mol K): 25.38
Atomization energy at 0 K (kcal/mol): -1607.5061205341
Atomization energy at 298.15 K (kcal/mol): -1616.601863489
Atomization enthalpy at 298.15 K (kcal/mol): -1624.898787487
Atomization free energy at 298.15 K (kcal/mol): -1504.282772561