Molecule SMILES: OCC1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.60369, 1.40006, 1.10377
Dipole moment mu (Debye): 1.6983
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1166.4464
Zero-point vibrational energy (Hartree): 0.1837
Internal energy at 0 K (Hartree): -424.21143
Internal energy at 298.15 K (Hartree): -424.202914
Enthalpy at 298.15 K (Hartree): -424.201969
Free energy at 298.15 K (Hartree): -424.244246
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1977.6523443281
Atomization energy at 298.15 K (kcal/mol): -1990.9724778711
Atomization enthalpy at 298.15 K (kcal/mol): -2002.82675039
Atomization free energy at 298.15 K (kcal/mol): -1835.3627960511