Molecule SMILES: CC1CC=C2CCOC12
Rotational constants A, B, C (GHz): 2.76273, 1.60695, 1.18011
Dipole moment mu (Debye): 1.3016
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1112.454
Zero-point vibrational energy (Hartree): 0.184596
Internal energy at 0 K (Hartree): -387.107921
Internal energy at 298.15 K (Hartree): -387.099773
Enthalpy at 298.15 K (Hartree): -387.098829
Free energy at 298.15 K (Hartree): -387.140754
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -2049.37536801
Atomization energy at 298.15 K (kcal/mol): -2062.9270523741
Atomization enthalpy at 298.15 K (kcal/mol): -2074.781952402
Atomization free energy at 298.15 K (kcal/mol): -1907.3525110581