Molecule SMILES: CC(C)C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.03155, 1.17209, 1.06338
Dipole moment mu (Debye): 1.7689
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1260.6807
Zero-point vibrational energy (Hartree): 0.182154
Internal energy at 0 K (Hartree): -387.088684
Internal energy at 298.15 K (Hartree): -387.079795
Enthalpy at 298.15 K (Hartree): -387.078851
Free energy at 298.15 K (Hartree): -387.122319
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -2037.3039773771
Atomization energy at 298.15 K (kcal/mol): -2050.3906775721
Atomization enthalpy at 298.15 K (kcal/mol): -2062.2455776
Atomization free energy at 298.15 K (kcal/mol): -1895.7843826431