Molecule SMILES: Cn1cccc1CCO
Rotational constants A, B, C (GHz): 3.15053, 1.0125, 0.82015
Dipole moment mu (Debye): 0.9079
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1416.8297
Zero-point vibrational energy (Hartree): 0.171354
Internal energy at 0 K (Hartree): -403.179203
Internal energy at 298.15 K (Hartree): -403.16962
Enthalpy at 298.15 K (Hartree): -403.168676
Free energy at 298.15 K (Hartree): -403.214659
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1945.501293204
Atomization energy at 298.15 K (kcal/mol): -1957.2633219001
Atomization enthalpy at 298.15 K (kcal/mol): -1968.525225923
Atomization free energy at 298.15 K (kcal/mol): -1811.501766326