Molecule SMILES: COC1(CCC1)CCO
Rotational constants A, B, C (GHz): 2.07647, 1.18474, 0.90133
Dipole moment mu (Debye): 0.4681
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1409.5693
Zero-point vibrational energy (Hartree): 0.204161
Internal energy at 0 K (Hartree): -425.40113
Internal energy at 298.15 K (Hartree): -425.390784
Enthalpy at 298.15 K (Hartree): -425.389839
Free energy at 298.15 K (Hartree): -425.436625
Heat capacity at 298.15 K (cal/mol K): 38.039
Atomization energy at 0 K (kcal/mol): -2096.3481817141
Atomization energy at 298.15 K (kcal/mol): -2110.297079275
Atomization enthalpy at 298.15 K (kcal/mol): -2123.337343804
Atomization free energy at 298.15 K (kcal/mol): -1942.368768276