Molecule SMILES: Cn1cccc1COC
Rotational constants A, B, C (GHz): 3.23814, 1.04995, 0.80491
Dipole moment mu (Debye): 2.9586
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1441.8973
Zero-point vibrational energy (Hartree): 0.170493
Internal energy at 0 K (Hartree): -403.167309
Internal energy at 298.15 K (Hartree): -403.157576
Enthalpy at 298.15 K (Hartree): -403.156631
Free energy at 298.15 K (Hartree): -403.203341
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1938.0377011581
Atomization energy at 298.15 K (kcal/mol): -1949.705603504
Atomization enthalpy at 298.15 K (kcal/mol): -1960.966880018
Atomization free energy at 298.15 K (kcal/mol): -1804.3996194641