Molecule SMILES: CCC1C2CC2(C)C1O
Rotational constants A, B, C (GHz): 2.98178, 1.16532, 1.00085
Dipole moment mu (Debye): 1.5443
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1322.5783
Zero-point vibrational energy (Hartree): 0.204671
Internal energy at 0 K (Hartree): -388.271711
Internal energy at 298.15 K (Hartree): -388.261776
Enthalpy at 298.15 K (Hartree): -388.260831
Free energy at 298.15 K (Hartree): -388.306022
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -2151.812447206
Atomization energy at 298.15 K (kcal/mol): -2166.0198784751
Atomization enthalpy at 298.15 K (kcal/mol): -2179.060143004
Atomization free energy at 298.15 K (kcal/mol): -1997.3460867841