Molecule SMILES: COc1cc[nH]c1C=O
Rotational constants A, B, C (GHz): 2.74993, 1.3209, 0.8974
Dipole moment mu (Debye): 4.2693
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1239.9734
Zero-point vibrational energy (Hartree): 0.12505
Internal energy at 0 K (Hartree): -437.930163
Internal energy at 298.15 K (Hartree): -437.92186
Enthalpy at 298.15 K (Hartree): -437.920916
Free energy at 298.15 K (Hartree): -437.963429
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1653.235838909
Atomization energy at 298.15 K (kcal/mol): -1662.24624064
Atomization enthalpy at 298.15 K (kcal/mol): -1671.136160643
Atomization free energy at 298.15 K (kcal/mol): -1544.3479671931