Molecule SMILES: CC(C)C1=CCCOC1
Rotational constants A, B, C (GHz): 3.0364, 1.02529, 0.94761
Dipole moment mu (Debye): 1.2714
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1403.6679
Zero-point vibrational energy (Hartree): 0.206221
Internal energy at 0 K (Hartree): -388.305969
Internal energy at 298.15 K (Hartree): -388.29645
Enthalpy at 298.15 K (Hartree): -388.295506
Free energy at 298.15 K (Hartree): -388.340428
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -2173.3096505281
Atomization energy at 298.15 K (kcal/mol): -2187.7781255411
Atomization enthalpy at 298.15 K (kcal/mol): -2200.819017579
Atomization free energy at 298.15 K (kcal/mol): -2018.936161438