Molecule SMILES: CC(C)C1OC(C)C=C1
Rotational constants A, B, C (GHz): 2.90508, 1.12365, 0.91692
Dipole moment mu (Debye): 1.3159
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1396.4666
Zero-point vibrational energy (Hartree): 0.204316
Internal energy at 0 K (Hartree): -388.31069
Internal energy at 298.15 K (Hartree): -388.300764
Enthalpy at 298.15 K (Hartree): -388.29982
Free energy at 298.15 K (Hartree): -388.345663
Heat capacity at 298.15 K (cal/mol K): 37.366
Atomization energy at 0 K (kcal/mol): -2176.2721205171
Atomization energy at 298.15 K (kcal/mol): -2190.4851993671
Atomization enthalpy at 298.15 K (kcal/mol): -2203.526091405
Atomization free energy at 298.15 K (kcal/mol): -2022.221171053