Molecule SMILES: CC12CC1CC=CC2O
Rotational constants A, B, C (GHz): 2.21583, 1.7995, 1.20616
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1104.2548
Zero-point vibrational energy (Hartree): 0.183417
Internal energy at 0 K (Hartree): -387.097476
Internal energy at 298.15 K (Hartree): -387.088924
Enthalpy at 298.15 K (Hartree): -387.08798
Free energy at 298.15 K (Hartree): -387.129992
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -2042.821036505
Atomization energy at 298.15 K (kcal/mol): -2056.1192072331
Atomization enthalpy at 298.15 K (kcal/mol): -2067.974107261
Atomization free energy at 298.15 K (kcal/mol): -1900.5992592001