Molecule SMILES: CCn1ccc(c1)CO
Rotational constants A, B, C (GHz): 3.28466, 0.95353, 0.7989
Dipole moment mu (Debye): 3.0642
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1483.8516
Zero-point vibrational energy (Hartree): 0.171454
Internal energy at 0 K (Hartree): -403.181272
Internal energy at 298.15 K (Hartree): -403.171843
Enthalpy at 298.15 K (Hartree): -403.170898
Free energy at 298.15 K (Hartree): -403.216533
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1946.799609325
Atomization energy at 298.15 K (kcal/mol): -1958.6582744071
Atomization enthalpy at 298.15 K (kcal/mol): -1969.919550921
Atomization free energy at 298.15 K (kcal/mol): -1812.6777181921