Molecule SMILES: CC12CC(OCC1)C=C2
Rotational constants A, B, C (GHz): 2.6593, 1.74539, 1.47989
Dipole moment mu (Debye): 1.4356
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1002.1146
Zero-point vibrational energy (Hartree): 0.18524
Internal energy at 0 K (Hartree): -387.104788
Internal energy at 298.15 K (Hartree): -387.097309
Enthalpy at 298.15 K (Hartree): -387.096365
Free energy at 298.15 K (Hartree): -387.135953
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -2047.409382313
Atomization energy at 298.15 K (kcal/mol): -2061.3808701981
Atomization enthalpy at 298.15 K (kcal/mol): -2073.235770226
Atomization free energy at 298.15 K (kcal/mol): -1904.339840349