Molecule SMILES: C1CC2OC1CCC=C2
Rotational constants A, B, C (GHz): 2.33416, 1.91204, 1.4536
Dipole moment mu (Debye): 1.5155
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1009.5328
Zero-point vibrational energy (Hartree): 0.186659
Internal energy at 0 K (Hartree): -387.110534
Internal energy at 298.15 K (Hartree): -387.103111
Enthalpy at 298.15 K (Hartree): -387.102167
Free energy at 298.15 K (Hartree): -387.142504
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -2051.015049027
Atomization energy at 298.15 K (kcal/mol): -2065.021677416
Atomization enthalpy at 298.15 K (kcal/mol): -2076.876577444
Atomization free energy at 298.15 K (kcal/mol): -1908.450651808