Molecule SMILES: CC12CC3CC1OC3C2
Rotational constants A, B, C (GHz): 2.62533, 1.88377, 1.76262
Dipole moment mu (Debye): 1.4822
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 932.0284
Zero-point vibrational energy (Hartree): 0.18667
Internal energy at 0 K (Hartree): -387.093139
Internal energy at 298.15 K (Hartree): -387.086464
Enthalpy at 298.15 K (Hartree): -387.085519
Free energy at 298.15 K (Hartree): -387.123633
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -2040.0995299721
Atomization energy at 298.15 K (kcal/mol): -2054.5755350931
Atomization enthalpy at 298.15 K (kcal/mol): -2066.429807612
Atomization free energy at 298.15 K (kcal/mol): -1896.6089294691