Molecule SMILES: COC1OC(C)(C)C=C1
Rotational constants A, B, C (GHz): 2.91926, 1.21308, 1.0887
Dipole moment mu (Debye): 0.7759
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1246.2418
Zero-point vibrational energy (Hartree): 0.180264
Internal energy at 0 K (Hartree): -424.237452
Internal energy at 298.15 K (Hartree): -424.227766
Enthalpy at 298.15 K (Hartree): -424.226822
Free energy at 298.15 K (Hartree): -424.27185
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -1993.9813835261
Atomization energy at 298.15 K (kcal/mol): -2006.567331539
Atomization enthalpy at 298.15 K (kcal/mol): -2018.422231567
Atomization free energy at 298.15 K (kcal/mol): -1852.684554487