Molecule SMILES: c1cc2n(c(=O)c1)CC2
Rotational constants A, B, C (GHz): 2.51272, 2.0316, 1.13959
Dipole moment mu (Debye): 4.5876
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1018.651
Zero-point vibrational energy (Hartree): 0.127506
Internal energy at 0 K (Hartree): -400.806098
Internal energy at 298.15 K (Hartree): -400.799237
Enthalpy at 298.15 K (Hartree): -400.798293
Free energy at 298.15 K (Hartree): -400.837339
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1712.0597875871
Atomization energy at 298.15 K (kcal/mol): -1721.9756848051
Atomization enthalpy at 298.15 K (kcal/mol): -1730.865604808
Atomization free energy at 298.15 K (kcal/mol): -1602.157233818