Molecule SMILES: OC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.7831, 1.78903, 1.394
Dipole moment mu (Debye): 0.5452
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 909.2066
Zero-point vibrational energy (Hartree): 0.155397
Internal energy at 0 K (Hartree): -384.920032
Internal energy at 298.15 K (Hartree): -384.912829
Enthalpy at 298.15 K (Hartree): -384.911885
Free energy at 298.15 K (Hartree): -384.951209
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1698.988147608
Atomization energy at 298.15 K (kcal/mol): -1710.465914727
Atomization enthalpy at 298.15 K (kcal/mol): -1720.542454249
Atomization free energy at 298.15 K (kcal/mol): -1578.168192257