Molecule SMILES: Cc1cc(n(c1O)C)C
Rotational constants A, B, C (GHz): 2.43059, 1.51655, 0.95058
Dipole moment mu (Debye): 0.8837
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1264.4253
Zero-point vibrational energy (Hartree): 0.169065
Internal energy at 0 K (Hartree): -403.193668
Internal energy at 298.15 K (Hartree): -403.183111
Enthalpy at 298.15 K (Hartree): -403.182166
Free energy at 298.15 K (Hartree): -403.229453
Heat capacity at 298.15 K (cal/mol K): 37.032
Atomization energy at 0 K (kcal/mol): -1954.578210889
Atomization energy at 298.15 K (kcal/mol): -1965.7290458191
Atomization enthalpy at 298.15 K (kcal/mol): -1976.990322333
Atomization free energy at 298.15 K (kcal/mol): -1820.785134472