Molecule SMILES: CC(C)n1cc(cn1)O
Rotational constants A, B, C (GHz): 3.533, 1.00069, 0.94028
Dipole moment mu (Debye): 3.4863
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1336.2896
Zero-point vibrational energy (Hartree): 0.159197
Internal energy at 0 K (Hartree): -419.22791
Internal energy at 298.15 K (Hartree): -419.218642
Enthalpy at 298.15 K (Hartree): -419.217698
Free energy at 298.15 K (Hartree): -419.26291
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -1827.461202723
Atomization energy at 298.15 K (kcal/mol): -1838.531716501
Atomization enthalpy at 298.15 K (kcal/mol): -1849.200624519
Atomization free energy at 298.15 K (kcal/mol): -1699.552905708