Molecule SMILES: C1OC11C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.85035, 1.55445, 1.35498
Dipole moment mu (Debye): 2.4336
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 963.2465
Zero-point vibrational energy (Hartree): 0.136177
Internal energy at 0 K (Hartree): -384.561647
Internal energy at 298.15 K (Hartree): -384.555008
Enthalpy at 298.15 K (Hartree): -384.554064
Free energy at 298.15 K (Hartree): -384.59234
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1707.268756372
Atomization energy at 298.15 K (kcal/mol): -1718.213140841
Atomization enthalpy at 298.15 K (kcal/mol): -1727.696056849
Atomization free energy at 298.15 K (kcal/mol): -1590.644953704