Molecule SMILES: CCC1CC2OCC12C
Rotational constants A, B, C (GHz): 2.48693, 1.2326, 1.09577
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1283.6698
Zero-point vibrational energy (Hartree): 0.205189
Internal energy at 0 K (Hartree): -388.266724
Internal energy at 298.15 K (Hartree): -388.257297
Enthalpy at 298.15 K (Hartree): -388.256353
Free energy at 298.15 K (Hartree): -388.301122
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -2148.6830598231
Atomization energy at 298.15 K (kcal/mol): -2163.2092656641
Atomization enthalpy at 298.15 K (kcal/mol): -2176.250157702
Atomization free energy at 298.15 K (kcal/mol): -1994.2712926841