Molecule SMILES: CC1(C)C2CCC1C2O
Rotational constants A, B, C (GHz): 2.11526, 1.88028, 1.29288
Dipole moment mu (Debye): 1.3706
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1099.3417
Zero-point vibrational energy (Hartree): 0.20684
Internal energy at 0 K (Hartree): -388.276493
Internal energy at 298.15 K (Hartree): -388.267733
Enthalpy at 298.15 K (Hartree): -388.266789
Free energy at 298.15 K (Hartree): -388.308899
Heat capacity at 298.15 K (cal/mol K): 35.92
Atomization energy at 0 K (kcal/mol): -2154.8131952441
Atomization energy at 298.15 K (kcal/mol): -2169.7579495881
Atomization enthalpy at 298.15 K (kcal/mol): -2182.798841626
Atomization free energy at 298.15 K (kcal/mol): -1999.1514301771