Molecule SMILES: CCC1=CCC2COC12
Rotational constants A, B, C (GHz): 2.87925, 1.30403, 1.03645
Dipole moment mu (Debye): 1.6228
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1243.2597
Zero-point vibrational energy (Hartree): 0.183867
Internal energy at 0 K (Hartree): -387.091477
Internal energy at 298.15 K (Hartree): -387.082986
Enthalpy at 298.15 K (Hartree): -387.082042
Free energy at 298.15 K (Hartree): -387.125039
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -2039.0566100141
Atomization energy at 298.15 K (kcal/mol): -2052.3930587911
Atomization enthalpy at 298.15 K (kcal/mol): -2064.247958819
Atomization free energy at 298.15 K (kcal/mol): -1897.4912071231