Molecule SMILES: CC1=CC2COC(C2)C1
Rotational constants A, B, C (GHz): 2.95896, 1.48088, 1.30887
Dipole moment mu (Debye): 1.3962
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1085.7503
Zero-point vibrational energy (Hartree): 0.185416
Internal energy at 0 K (Hartree): -387.119782
Internal energy at 298.15 K (Hartree): -387.112124
Enthalpy at 298.15 K (Hartree): -387.11118
Free energy at 298.15 K (Hartree): -387.151561
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -2056.818252259
Atomization energy at 298.15 K (kcal/mol): -2070.6774160331
Atomization enthalpy at 298.15 K (kcal/mol): -2082.532316061
Atomization free energy at 298.15 K (kcal/mol): -1914.1340008211