Molecule SMILES: COc1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 2.63793, 1.56068, 0.98672
Dipole moment mu (Debye): 6.9521
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1147.1117
Zero-point vibrational energy (Hartree): 0.125899
Internal energy at 0 K (Hartree): -437.926738
Internal energy at 298.15 K (Hartree): -437.918811
Enthalpy at 298.15 K (Hartree): -437.917867
Free energy at 298.15 K (Hartree): -437.959193
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1651.086620584
Atomization energy at 298.15 K (kcal/mol): -1660.3329656991
Atomization enthalpy at 298.15 K (kcal/mol): -1669.222885702
Atomization free energy at 298.15 K (kcal/mol): -1541.6898390691