Molecule SMILES: COCC1(C)OCC=C1
Rotational constants A, B, C (GHz): 3.17013, 1.02943, 0.9761
Dipole moment mu (Debye): 1.1062
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1349.7191
Zero-point vibrational energy (Hartree): 0.180583
Internal energy at 0 K (Hartree): -424.221327
Internal energy at 298.15 K (Hartree): -424.211592
Enthalpy at 298.15 K (Hartree): -424.210648
Free energy at 298.15 K (Hartree): -424.256315
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1983.862800901
Atomization energy at 298.15 K (kcal/mol): -1996.4180009731
Atomization enthalpy at 298.15 K (kcal/mol): -2008.272901001
Atomization free energy at 298.15 K (kcal/mol): -1842.936202172