Molecule SMILES: CC(C)C1=CC2OC2C1
Rotational constants A, B, C (GHz): 3.51932, 1.02003, 1.01238
Dipole moment mu (Debye): 2.0302
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1315.6362
Zero-point vibrational energy (Hartree): 0.182113
Internal energy at 0 K (Hartree): -387.08857
Internal energy at 298.15 K (Hartree): -387.079693
Enthalpy at 298.15 K (Hartree): -387.078749
Free energy at 298.15 K (Hartree): -387.122312
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -2037.2324413511
Atomization energy at 298.15 K (kcal/mol): -2050.3266716541
Atomization enthalpy at 298.15 K (kcal/mol): -2062.181571682
Atomization free energy at 298.15 K (kcal/mol): -1895.7799900801