Molecule SMILES: CC1CC(C)C2OCC12
Rotational constants A, B, C (GHz): 2.41379, 1.55544, 1.12827
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1191.6568
Zero-point vibrational energy (Hartree): 0.207238
Internal energy at 0 K (Hartree): -388.299238
Internal energy at 298.15 K (Hartree): -388.290508
Enthalpy at 298.15 K (Hartree): -388.289564
Free energy at 298.15 K (Hartree): -388.332203
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -2169.0858874491
Atomization energy at 298.15 K (kcal/mol): -2184.0494670631
Atomization enthalpy at 298.15 K (kcal/mol): -2197.090359101
Atomization free energy at 298.15 K (kcal/mol): -2013.7748999131