Molecule SMILES: OC1CC2OC2C2CC12
Rotational constants A, B, C (GHz): 2.74672, 1.62295, 1.2109
Dipole moment mu (Debye): 2.2099
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1046.036
Zero-point vibrational energy (Hartree): 0.161108
Internal energy at 0 K (Hartree): -422.999841
Internal energy at 298.15 K (Hartree): -422.992304
Enthalpy at 298.15 K (Hartree): -422.99136
Free energy at 298.15 K (Hartree): -423.031553
Heat capacity at 298.15 K (cal/mol K): 30.58
Atomization energy at 0 K (kcal/mol): -1845.2209624411
Atomization energy at 298.15 K (kcal/mol): -1857.378321807
Atomization enthalpy at 298.15 K (kcal/mol): -1868.047229825
Atomization free energy at 298.15 K (kcal/mol): -1715.609606