Molecule SMILES: CC1CC2OCCC=C12
Rotational constants A, B, C (GHz): 2.985, 1.38926, 1.07946
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1187.9256
Zero-point vibrational energy (Hartree): 0.183973
Internal energy at 0 K (Hartree): -387.084046
Internal energy at 298.15 K (Hartree): -387.075824
Enthalpy at 298.15 K (Hartree): -387.07488
Free energy at 298.15 K (Hartree): -387.116622
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -2034.3935906351
Atomization energy at 298.15 K (kcal/mol): -2047.8988393331
Atomization enthalpy at 298.15 K (kcal/mol): -2059.753739361
Atomization free energy at 298.15 K (kcal/mol): -1892.2094638701