Molecule SMILES: CCC1CCC(O)C1O
Rotational constants A, B, C (GHz): 3.09362, 1.06867, 0.88943
Dipole moment mu (Debye): 0.6823
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1395.0526
Zero-point vibrational energy (Hartree): 0.206297
Internal energy at 0 K (Hartree): -425.44268
Internal energy at 298.15 K (Hartree): -425.43275
Enthalpy at 298.15 K (Hartree): -425.431806
Free energy at 298.15 K (Hartree): -425.477834
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -2122.4211806641
Atomization energy at 298.15 K (kcal/mol): -2136.6311219691
Atomization enthalpy at 298.15 K (kcal/mol): -2149.672014007
Atomization free energy at 298.15 K (kcal/mol): -1968.227786657