Molecule SMILES: Cc1cc(n[nH]1)C=O
Rotational constants A, B, C (GHz): 7.32871, 1.24217, 1.06923
Dipole moment mu (Debye): 5.9522
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1049.4036
Zero-point vibrational energy (Hartree): 0.107999
Internal energy at 0 K (Hartree): -378.759471
Internal energy at 298.15 K (Hartree): -378.752027
Enthalpy at 298.15 K (Hartree): -378.751083
Free energy at 298.15 K (Hartree): -378.791851
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1438.0448050481
Atomization energy at 298.15 K (kcal/mol): -1445.8165040131
Atomization enthalpy at 298.15 K (kcal/mol): -1453.521059515
Atomization free energy at 298.15 K (kcal/mol): -1344.3614764021