Molecule SMILES: CC1CCC(O)C1C
Rotational constants A, B, C (GHz): 2.29842, 2.12649, 1.60095
Dipole moment mu (Debye): 1.4317
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 964.146
Zero-point vibrational energy (Hartree): 0.200835
Internal energy at 0 K (Hartree): -350.225323
Internal energy at 298.15 K (Hartree): -350.216374
Enthalpy at 298.15 K (Hartree): -350.21543
Free energy at 298.15 K (Hartree): -350.258691
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -2026.5516106621
Atomization energy at 298.15 K (kcal/mol): -2040.488585552
Atomization enthalpy at 298.15 K (kcal/mol): -2052.937109094
Atomization free energy at 298.15 K (kcal/mol): -1880.6206276581