Molecule SMILES: CCC1CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.60987, 1.35496, 1.08472
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1241.7211
Zero-point vibrational energy (Hartree): 0.206188
Internal energy at 0 K (Hartree): -388.287433
Internal energy at 298.15 K (Hartree): -388.278508
Enthalpy at 298.15 K (Hartree): -388.277564
Free energy at 298.15 K (Hartree): -388.320647
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -2161.6781437041
Atomization energy at 298.15 K (kcal/mol): -2176.5193590631
Atomization enthalpy at 298.15 K (kcal/mol): -2189.560251101
Atomization free energy at 298.15 K (kcal/mol): -2006.5234059091