Molecule SMILES: Cc1ccc(n1C)CO
Rotational constants A, B, C (GHz): 2.90194, 1.27972, 0.95105
Dipole moment mu (Debye): 1.2372
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1269.6993
Zero-point vibrational energy (Hartree): 0.171271
Internal energy at 0 K (Hartree): -403.187871
Internal energy at 298.15 K (Hartree): -403.178385
Enthalpy at 298.15 K (Hartree): -403.177441
Free energy at 298.15 K (Hartree): -403.221945
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -1950.940541216
Atomization energy at 298.15 K (kcal/mol): -1962.7634382851
Atomization enthalpy at 298.15 K (kcal/mol): -1974.025342308
Atomization free energy at 298.15 K (kcal/mol): -1816.0737969