Molecule SMILES: CCC1C(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.59, 0.95317, 0.88149
Dipole moment mu (Debye): 1.219
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1521.4318
Zero-point vibrational energy (Hartree): 0.226456
Internal energy at 0 K (Hartree): -389.483937
Internal energy at 298.15 K (Hartree): -389.472426
Enthalpy at 298.15 K (Hartree): -389.471482
Free energy at 298.15 K (Hartree): -389.520397
Heat capacity at 298.15 K (cal/mol K): 41.969
Atomization energy at 0 K (kcal/mol): -2284.6435523261
Atomization energy at 298.15 K (kcal/mol): -2299.6391348991
Atomization enthalpy at 298.15 K (kcal/mol): -2313.866018947
Atomization free energy at 298.15 K (kcal/mol): -2118.1547469731