Molecule SMILES: Cc1cc(co1)OC
Rotational constants A, B, C (GHz): 6.83292, 1.24666, 1.06848
Dipole moment mu (Debye): 0.4782
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1097.1717
Zero-point vibrational energy (Hartree): 0.129952
Internal energy at 0 K (Hartree): -383.76212
Internal energy at 298.15 K (Hartree): -383.754183
Enthalpy at 298.15 K (Hartree): -383.753239
Free energy at 298.15 K (Hartree): -383.79449
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1600.239566314
Atomization energy at 298.15 K (kcal/mol): -1609.4796363391
Atomization enthalpy at 298.15 K (kcal/mol): -1618.370183851
Atomization free energy at 298.15 K (kcal/mol): -1493.5391909721