Molecule SMILES: CCC1OC2CC12
Rotational constants A, B, C (GHz): 6.19942, 1.8862, 1.72927
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 790.315
Zero-point vibrational energy (Hartree): 0.148256
Internal energy at 0 K (Hartree): -309.678068
Internal energy at 298.15 K (Hartree): -309.671194
Enthalpy at 298.15 K (Hartree): -309.67025
Free energy at 298.15 K (Hartree): -309.708832
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1587.677463643
Atomization energy at 298.15 K (kcal/mol): -1598.4731284791
Atomization enthalpy at 298.15 K (kcal/mol): -1607.957299505
Atomization free energy at 298.15 K (kcal/mol): -1475.981489152