Molecule SMILES: C1Cn2c1c(nn2)C=O
Rotational constants A, B, C (GHz): 4.09293, 1.24953, 0.96913
Dipole moment mu (Debye): 7.7467
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1134.6205
Zero-point vibrational energy (Hartree): 0.102137
Internal energy at 0 K (Hartree): -432.834032
Internal energy at 298.15 K (Hartree): -432.826871
Enthalpy at 298.15 K (Hartree): -432.825927
Free energy at 298.15 K (Hartree): -432.866143
Heat capacity at 298.15 K (cal/mol K): 25.766
Atomization energy at 0 K (kcal/mol): -1432.3802813051
Atomization energy at 298.15 K (kcal/mol): -1440.329565317
Atomization enthalpy at 298.15 K (kcal/mol): -1448.03349331
Atomization free energy at 298.15 K (kcal/mol): -1335.7784083001