Molecule SMILES: CCC1C(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.54051, 1.21122, 1.01445
Dipole moment mu (Debye): 1.2349
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1306.6417
Zero-point vibrational energy (Hartree): 0.204522
Internal energy at 0 K (Hartree): -425.418842
Internal energy at 298.15 K (Hartree): -425.408418
Enthalpy at 298.15 K (Hartree): -425.407474
Free energy at 298.15 K (Hartree): -425.454002
Heat capacity at 298.15 K (cal/mol K): 38.921
Atomization energy at 0 K (kcal/mol): -2107.4626211221
Atomization energy at 298.15 K (kcal/mol): -2121.3625729811
Atomization enthalpy at 298.15 K (kcal/mol): -2134.403465019
Atomization free energy at 298.15 K (kcal/mol): -1953.2729921691