Molecule SMILES: CC1OCC2CC2CO1
Rotational constants A, B, C (GHz): 2.80145, 1.4934, 1.14729
Dipole moment mu (Debye): 1.7667
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1140.0371
Zero-point vibrational energy (Hartree): 0.183885
Internal energy at 0 K (Hartree): -424.221686
Internal energy at 298.15 K (Hartree): -424.213482
Enthalpy at 298.15 K (Hartree): -424.212538
Free energy at 298.15 K (Hartree): -424.254148
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1984.088076632
Atomization energy at 298.15 K (kcal/mol): -1997.603992983
Atomization enthalpy at 298.15 K (kcal/mol): -2009.458893011
Atomization free energy at 298.15 K (kcal/mol): -1841.5763901691