Molecule SMILES: CC(C)C1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.14151, 0.93344, 0.8895
Dipole moment mu (Debye): 2.1166
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1470.0607
Zero-point vibrational energy (Hartree): 0.20541
Internal energy at 0 K (Hartree): -388.313491
Internal energy at 298.15 K (Hartree): -388.303449
Enthalpy at 298.15 K (Hartree): -388.302505
Free energy at 298.15 K (Hartree): -388.348872
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -2178.0297732261
Atomization energy at 298.15 K (kcal/mol): -2192.1700610321
Atomization enthalpy at 298.15 K (kcal/mol): -2205.21095307
Atomization free energy at 298.15 K (kcal/mol): -2024.234847434