Molecule SMILES: CCOC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.28123, 0.77429, 0.71639
Dipole moment mu (Debye): 0.9345
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1707.6072
Zero-point vibrational energy (Hartree): 0.205002
Internal energy at 0 K (Hartree): -388.303471
Internal energy at 298.15 K (Hartree): -388.293545
Enthalpy at 298.15 K (Hartree): -388.292601
Free energy at 298.15 K (Hartree): -388.339111
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2171.7421330461
Atomization energy at 298.15 K (kcal/mol): -2185.955211896
Atomization enthalpy at 298.15 K (kcal/mol): -2198.996103934
Atomization free energy at 298.15 K (kcal/mol): -2018.109732085