Molecule SMILES: CC(C)CC1OCC=C1
Rotational constants A, B, C (GHz): 3.68335, 0.91541, 0.78038
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1544.7958
Zero-point vibrational energy (Hartree): 0.204825
Internal energy at 0 K (Hartree): -388.302982
Internal energy at 298.15 K (Hartree): -388.293123
Enthalpy at 298.15 K (Hartree): -388.292179
Free energy at 298.15 K (Hartree): -388.338588
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -2171.435281145
Atomization energy at 298.15 K (kcal/mol): -2185.6904030981
Atomization enthalpy at 298.15 K (kcal/mol): -2198.731295136
Atomization free energy at 298.15 K (kcal/mol): -2017.7815448781