Molecule SMILES: COc1cc(=O)cno1
Rotational constants A, B, C (GHz): 3.97394, 1.19306, 0.92296
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1184.5689
Zero-point vibrational energy (Hartree): 0.100066
Internal energy at 0 K (Hartree): -473.811067
Internal energy at 298.15 K (Hartree): -473.803174
Enthalpy at 298.15 K (Hartree): -473.802229
Free energy at 298.15 K (Hartree): -473.843995
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1442.1687941961
Atomization energy at 298.15 K (kcal/mol): -1449.6587416201
Atomization enthalpy at 298.15 K (kcal/mol): -1457.3620421041
Atomization free energy at 298.15 K (kcal/mol): -1346.183762538