Molecule SMILES: CCC1C(CC)C1CO
Rotational constants A, B, C (GHz): 1.40799, 1.38934, 0.8168
Dipole moment mu (Debye): 1.8143
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1560.9733
Zero-point vibrational energy (Hartree): 0.227662
Internal energy at 0 K (Hartree): -389.479932
Internal energy at 298.15 K (Hartree): -389.468703
Enthalpy at 298.15 K (Hartree): -389.467759
Free energy at 298.15 K (Hartree): -389.51678
Heat capacity at 298.15 K (cal/mol K): 40.742
Atomization energy at 0 K (kcal/mol): -2282.1303787811
Atomization energy at 298.15 K (kcal/mol): -2297.3029188921
Atomization enthalpy at 298.15 K (kcal/mol): -2311.52980294
Atomization free energy at 298.15 K (kcal/mol): -2115.8850469201