Molecule SMILES: COCC1CC2(C)OC12
Rotational constants A, B, C (GHz): 4.89314, 0.80516, 0.76607
Dipole moment mu (Debye): 1.0236
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1577.2334
Zero-point vibrational energy (Hartree): 0.180378
Internal energy at 0 K (Hartree): -424.183211
Internal energy at 298.15 K (Hartree): -424.173585
Enthalpy at 298.15 K (Hartree): -424.172641
Free energy at 298.15 K (Hartree): -424.218085
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1959.944667857
Atomization energy at 298.15 K (kcal/mol): -1972.5682664101
Atomization enthalpy at 298.15 K (kcal/mol): -1984.423166438
Atomization free energy at 298.15 K (kcal/mol): -1818.9465331021