Molecule SMILES: CC12CC1C(C2)C1CO1
Rotational constants A, B, C (GHz): 3.39878, 1.14354, 1.02516
Dipole moment mu (Debye): 1.3212
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1258.7484
Zero-point vibrational energy (Hartree): 0.182313
Internal energy at 0 K (Hartree): -387.042429
Internal energy at 298.15 K (Hartree): -387.03388
Enthalpy at 298.15 K (Hartree): -387.032936
Free energy at 298.15 K (Hartree): -387.075683
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -2008.2785485821
Atomization energy at 298.15 K (kcal/mol): -2021.5786018371
Atomization enthalpy at 298.15 K (kcal/mol): -2033.433501865
Atomization free energy at 298.15 K (kcal/mol): -1866.5198729191