Molecule SMILES: OC12CC(O)(C1)CCC2
Rotational constants A, B, C (GHz): 2.43503, 1.65967, 1.20163
Dipole moment mu (Debye): 2.0553
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1089.8436
Zero-point vibrational energy (Hartree): 0.183531
Internal energy at 0 K (Hartree): -424.231166
Internal energy at 298.15 K (Hartree): -424.222847
Enthalpy at 298.15 K (Hartree): -424.221903
Free energy at 298.15 K (Hartree): -424.263146
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1990.036861952
Atomization energy at 298.15 K (kcal/mol): -2003.480614768
Atomization enthalpy at 298.15 K (kcal/mol): -2015.335514796
Atomization free energy at 298.15 K (kcal/mol): -1847.2227161511