Molecule SMILES: CC(C)c1cc(no1)O
Rotational constants A, B, C (GHz): 4.16456, 0.93585, 0.91722
Dipole moment mu (Debye): 1.8712
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1352.8682
Zero-point vibrational energy (Hartree): 0.147043
Internal energy at 0 K (Hartree): -439.097426
Internal energy at 298.15 K (Hartree): -439.08853
Enthalpy at 298.15 K (Hartree): -439.087586
Free energy at 298.15 K (Hartree): -439.131467
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1757.8522568621
Atomization energy at 298.15 K (kcal/mol): -1768.2676512441
Atomization enthalpy at 298.15 K (kcal/mol): -1778.343563257
Atomization free energy at 298.15 K (kcal/mol): -1636.0797428491