Molecule SMILES: Cn1ccc(c1)COC
Rotational constants A, B, C (GHz): 4.21271, 0.85281, 0.71904
Dipole moment mu (Debye): 0.9889
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1603.1973
Zero-point vibrational energy (Hartree): 0.170521
Internal energy at 0 K (Hartree): -403.169177
Internal energy at 298.15 K (Hartree): -403.159412
Enthalpy at 298.15 K (Hartree): -403.158468
Free energy at 298.15 K (Hartree): -403.205447
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1939.20988797
Atomization energy at 298.15 K (kcal/mol): -1950.857710028
Atomization enthalpy at 298.15 K (kcal/mol): -1962.119614051
Atomization free energy at 298.15 K (kcal/mol): -1805.721153418