Molecule SMILES: C1CC2C3C4C3C2C4O1
Rotational constants A, B, C (GHz): 3.08192, 2.00848, 1.63761
Dipole moment mu (Debye): 1.4567
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 880.6248
Zero-point vibrational energy (Hartree): 0.163458
Internal energy at 0 K (Hartree): -385.850446
Internal energy at 298.15 K (Hartree): -385.844342
Enthalpy at 298.15 K (Hartree): -385.843397
Free energy at 298.15 K (Hartree): -385.880493
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1888.150108149
Atomization energy at 298.15 K (kcal/mol): -1901.2073154211
Atomization enthalpy at 298.15 K (kcal/mol): -1911.87559593
Atomization free energy at 298.15 K (kcal/mol): -1757.7499728951