Molecule SMILES: CC1=CCCOC12CC2
Rotational constants A, B, C (GHz): 2.34995, 1.75018, 1.13445
Dipole moment mu (Debye): 1.0516
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1139.6911
Zero-point vibrational energy (Hartree): 0.183179
Internal energy at 0 K (Hartree): -387.091358
Internal energy at 298.15 K (Hartree): -387.082952
Enthalpy at 298.15 K (Hartree): -387.082008
Free energy at 298.15 K (Hartree): -387.123977
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -2038.9819364431
Atomization energy at 298.15 K (kcal/mol): -2052.371723485
Atomization enthalpy at 298.15 K (kcal/mol): -2064.226623513
Atomization free energy at 298.15 K (kcal/mol): -1896.8247925651