Molecule SMILES: CC12C3C1C1(O)C3C21O
Rotational constants A, B, C (GHz): 2.60833, 1.70688, 1.36135
Dipole moment mu (Debye): 1.7034
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 994.6122
Zero-point vibrational energy (Hartree): 0.133192
Internal energy at 0 K (Hartree): -421.706769
Internal energy at 298.15 K (Hartree): -421.698455
Enthalpy at 298.15 K (Hartree): -421.697511
Free energy at 298.15 K (Hartree): -421.738998
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1661.6582647071
Atomization energy at 298.15 K (kcal/mol): -1671.5509440921
Atomization enthalpy at 298.15 K (kcal/mol): -1681.0338601001
Atomization free energy at 298.15 K (kcal/mol): -1545.742292191