Molecule SMILES: CC(C)C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.0044, 1.31994, 1.02609
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1224.7648
Zero-point vibrational energy (Hartree): 0.182228
Internal energy at 0 K (Hartree): -387.082291
Internal energy at 298.15 K (Hartree): -387.073529
Enthalpy at 298.15 K (Hartree): -387.072584
Free energy at 298.15 K (Hartree): -387.1159
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -2033.2923123401
Atomization energy at 298.15 K (kcal/mol): -2046.4587061781
Atomization enthalpy at 298.15 K (kcal/mol): -2058.312978697
Atomization free energy at 298.15 K (kcal/mol): -1891.7564023721