Molecule SMILES: C1CC12CC=CCOC2
Rotational constants A, B, C (GHz): 2.74991, 1.47012, 1.11598
Dipole moment mu (Debye): 1.2001
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1157.8252
Zero-point vibrational energy (Hartree): 0.184195
Internal energy at 0 K (Hartree): -387.074952
Internal energy at 298.15 K (Hartree): -387.066761
Enthalpy at 298.15 K (Hartree): -387.065817
Free energy at 298.15 K (Hartree): -387.10783
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -2028.687023789
Atomization energy at 298.15 K (kcal/mol): -2042.211725266
Atomization enthalpy at 298.15 K (kcal/mol): -2054.066625294
Atomization free energy at 298.15 K (kcal/mol): -1886.692404742