Molecule SMILES: CCCC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.40807, 0.87087, 0.80082
Dipole moment mu (Debye): 1.9411
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1575.0657
Zero-point vibrational energy (Hartree): 0.204346
Internal energy at 0 K (Hartree): -388.236488
Internal energy at 298.15 K (Hartree): -388.22683
Enthalpy at 298.15 K (Hartree): -388.225886
Free energy at 298.15 K (Hartree): -388.271385
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -2129.7096976991
Atomization energy at 298.15 K (kcal/mol): -2144.0909489611
Atomization enthalpy at 298.15 K (kcal/mol): -2157.131840999
Atomization free energy at 298.15 K (kcal/mol): -1975.6110575511