Molecule SMILES: CC1C2CCC1(C)OC2
Rotational constants A, B, C (GHz): 2.02292, 1.9313, 1.52196
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1051.5647
Zero-point vibrational energy (Hartree): 0.20756
Internal energy at 0 K (Hartree): -388.318299
Internal energy at 298.15 K (Hartree): -388.309845
Enthalpy at 298.15 K (Hartree): -388.308901
Free energy at 298.15 K (Hartree): -388.350511
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -2181.0468364981
Atomization energy at 298.15 K (kcal/mol): -2196.1836085961
Atomization enthalpy at 298.15 K (kcal/mol): -2209.224500634
Atomization free energy at 298.15 K (kcal/mol): -2025.2633346851