Molecule SMILES: CC12CCC=C1COC2
Rotational constants A, B, C (GHz): 2.69747, 1.61067, 1.30399
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1067.5345
Zero-point vibrational energy (Hartree): 0.184394
Internal energy at 0 K (Hartree): -387.105979
Internal energy at 298.15 K (Hartree): -387.097908
Enthalpy at 298.15 K (Hartree): -387.096964
Free energy at 298.15 K (Hartree): -387.138175
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -2048.1567455321
Atomization energy at 298.15 K (kcal/mol): -2061.7567480891
Atomization enthalpy at 298.15 K (kcal/mol): -2073.611648117
Atomization free energy at 298.15 K (kcal/mol): -1905.7341653471