Molecule SMILES: c1cc([nH]c(=O)c1)C=O
Rotational constants A, B, C (GHz): 2.95308, 1.39383, 0.9469
Dipole moment mu (Debye): 4.6684
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 1139.4733
Zero-point vibrational energy (Hartree): 0.102861
Internal energy at 0 K (Hartree): -436.772972
Internal energy at 298.15 K (Hartree): -436.765819
Enthalpy at 298.15 K (Hartree): -436.764875
Free energy at 298.15 K (Hartree): -436.804851
Heat capacity at 298.15 K (cal/mol K): 26.902
Atomization energy at 0 K (kcal/mol): -1554.9396916041
Atomization energy at 298.15 K (kcal/mol): -1562.8946231971
Atomization enthalpy at 298.15 K (kcal/mol): -1570.59855119
Atomization free energy at 298.15 K (kcal/mol): -1458.5524266771