Molecule SMILES: CC(C)n1ccc(c1)O
Rotational constants A, B, C (GHz): 3.90481, 0.93369, 0.90201
Dipole moment mu (Debye): 1.8757
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1394.2995
Zero-point vibrational energy (Hartree): 0.170434
Internal energy at 0 K (Hartree): -403.18375
Internal energy at 298.15 K (Hartree): -403.174251
Enthalpy at 298.15 K (Hartree): -403.173307
Free energy at 298.15 K (Hartree): -403.21863
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1948.354576627
Atomization energy at 298.15 K (kcal/mol): -1960.1693160791
Atomization enthalpy at 298.15 K (kcal/mol): -1971.431220102
Atomization free energy at 298.15 K (kcal/mol): -1813.9936045651