Molecule SMILES: CC1OCC2CCC1O2
Rotational constants A, B, C (GHz): 2.69035, 1.70104, 1.4898
Dipole moment mu (Debye): 0.6413
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1005.7101
Zero-point vibrational energy (Hartree): 0.185654
Internal energy at 0 K (Hartree): -424.245142
Internal energy at 298.15 K (Hartree): -424.237508
Enthalpy at 298.15 K (Hartree): -424.236564
Free energy at 298.15 K (Hartree): -424.276863
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1998.8069277361
Atomization energy at 298.15 K (kcal/mol): -2012.6805242171
Atomization enthalpy at 298.15 K (kcal/mol): -2024.535424245
Atomization free energy at 298.15 K (kcal/mol): -1855.830257104