Molecule SMILES: Cc1c(c[nH]n1)OC
Rotational constants A, B, C (GHz): 3.32365, 1.89764, 1.22655
Dipole moment mu (Debye): 2.9457
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 966.389
Zero-point vibrational energy (Hartree): 0.13111
Internal energy at 0 K (Hartree): -379.93358
Internal energy at 298.15 K (Hartree): -379.925522
Enthalpy at 298.15 K (Hartree): -379.924578
Free energy at 298.15 K (Hartree): -379.966162
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1546.957149615
Atomization energy at 298.15 K (kcal/mol): -1556.120663542
Atomization enthalpy at 298.15 K (kcal/mol): -1565.011211054
Atomization free energy at 298.15 K (kcal/mol): -1440.029616015