Molecule SMILES: Cc1cc(no1)OC
Rotational constants A, B, C (GHz): 7.19453, 1.27869, 1.10069
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1059.8731
Zero-point vibrational energy (Hartree): 0.118305
Internal energy at 0 K (Hartree): -399.798014
Internal energy at 298.15 K (Hartree): -399.790212
Enthalpy at 298.15 K (Hartree): -399.789267
Free energy at 298.15 K (Hartree): -399.83042
Heat capacity at 298.15 K (cal/mol K): 27.48
Atomization energy at 0 K (kcal/mol): -1474.159203016
Atomization energy at 298.15 K (kcal/mol): -1482.594806503
Atomization enthalpy at 298.15 K (kcal/mol): -1490.891730501
Atomization free energy at 298.15 K (kcal/mol): -1373.8587919651