Molecule SMILES: c1cc2n(c1)CCC2=O
Rotational constants A, B, C (GHz): 3.16051, 1.68129, 1.11263
Dipole moment mu (Debye): 4.18
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1033.8773
Zero-point vibrational energy (Hartree): 0.127763
Internal energy at 0 K (Hartree): -400.822538
Internal energy at 298.15 K (Hartree): -400.815614
Enthalpy at 298.15 K (Hartree): -400.814669
Free energy at 298.15 K (Hartree): -400.854292
Heat capacity at 298.15 K (cal/mol K): 26.667
Atomization energy at 0 K (kcal/mol): -1722.376035547
Atomization energy at 298.15 K (kcal/mol): -1732.252399698
Atomization enthalpy at 298.15 K (kcal/mol): -1741.141692192
Atomization free energy at 298.15 K (kcal/mol): -1612.7953938951