Molecule SMILES: CC1CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.55233, 1.58903, 1.58033
Dipole moment mu (Debye): 2.2833
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1011.6917
Zero-point vibrational energy (Hartree): 0.185769
Internal energy at 0 K (Hartree): -424.244137
Internal energy at 298.15 K (Hartree): -424.236434
Enthalpy at 298.15 K (Hartree): -424.23549
Free energy at 298.15 K (Hartree): -424.276396
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1998.1762811911
Atomization energy at 298.15 K (kcal/mol): -2012.006579551
Atomization enthalpy at 298.15 K (kcal/mol): -2023.8614795791
Atomization free energy at 298.15 K (kcal/mol): -1855.537210401