Molecule SMILES: CC(C)n1cccc1O
Rotational constants A, B, C (GHz): 2.51804, 1.35934, 1.09385
Dipole moment mu (Debye): 1.2507
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1206.4396
Zero-point vibrational energy (Hartree): 0.170461
Internal energy at 0 K (Hartree): -403.187567
Internal energy at 298.15 K (Hartree): -403.178045
Enthalpy at 298.15 K (Hartree): -403.1771
Free energy at 298.15 K (Hartree): -403.222261
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -1950.74977848
Atomization energy at 298.15 K (kcal/mol): -1962.5500852251
Atomization enthalpy at 298.15 K (kcal/mol): -1973.811361739
Atomization free energy at 298.15 K (kcal/mol): -1816.272089744