Molecule SMILES: O=C1CC2CC3OC3C12
Rotational constants A, B, C (GHz): 3.19075, 1.61379, 1.33747
Dipole moment mu (Debye): 3.9225
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 967.3423
Zero-point vibrational energy (Hartree): 0.136995
Internal energy at 0 K (Hartree): -421.82697
Internal energy at 298.15 K (Hartree): -421.82004
Enthalpy at 298.15 K (Hartree): -421.819096
Free energy at 298.15 K (Hartree): -421.85841
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1737.0854740161
Atomization energy at 298.15 K (kcal/mol): -1747.8466258571
Atomization enthalpy at 298.15 K (kcal/mol): -1757.329541865
Atomization free energy at 298.15 K (kcal/mol): -1620.674396899