Molecule SMILES: CC12CCC(OC1)C=C2
Rotational constants A, B, C (GHz): 2.61739, 1.66532, 1.65017
Dipole moment mu (Debye): 1.5145
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 987.0289
Zero-point vibrational energy (Hartree): 0.185156
Internal energy at 0 K (Hartree): -387.108646
Internal energy at 298.15 K (Hartree): -387.101026
Enthalpy at 298.15 K (Hartree): -387.100081
Free energy at 298.15 K (Hartree): -387.140023
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -2049.8303120351
Atomization energy at 298.15 K (kcal/mol): -2063.7133211511
Atomization enthalpy at 298.15 K (kcal/mol): -2075.56759367
Atomization free energy at 298.15 K (kcal/mol): -1906.893801979