Molecule SMILES: CC12C3C1C1CC3C21O
Rotational constants A, B, C (GHz): 2.68857, 1.90946, 1.47306
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 962.1744
Zero-point vibrational energy (Hartree): 0.159455
Internal energy at 0 K (Hartree): -385.822208
Internal energy at 298.15 K (Hartree): -385.814634
Enthalpy at 298.15 K (Hartree): -385.81369
Free energy at 298.15 K (Hartree): -385.853646
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1870.4305090071
Atomization energy at 298.15 K (kcal/mol): -1882.5652780491
Atomization enthalpy at 298.15 K (kcal/mol): -1893.234186067
Atomization free energy at 298.15 K (kcal/mol): -1740.9032387721