Molecule SMILES: CCC1C2CC1(C)OC2
Rotational constants A, B, C (GHz): 2.52608, 1.36421, 1.09995
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1241.71
Zero-point vibrational energy (Hartree): 0.206133
Internal energy at 0 K (Hartree): -388.281844
Internal energy at 298.15 K (Hartree): -388.272913
Enthalpy at 298.15 K (Hartree): -388.271969
Free energy at 298.15 K (Hartree): -388.315144
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -2158.170995903
Atomization energy at 298.15 K (kcal/mol): -2173.0084462081
Atomization enthalpy at 298.15 K (kcal/mol): -2186.049338246
Atomization free energy at 298.15 K (kcal/mol): -2003.070223882