Molecule SMILES: CC1(O)C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.46255, 1.74594, 1.52538
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 974.6064
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -422.999825
Internal energy at 298.15 K (Hartree): -422.99189
Enthalpy at 298.15 K (Hartree): -422.990946
Free energy at 298.15 K (Hartree): -423.031593
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1845.2109222971
Atomization energy at 298.15 K (kcal/mol): -1857.118533081
Atomization enthalpy at 298.15 K (kcal/mol): -1867.787441099
Atomization free energy at 298.15 K (kcal/mol): -1715.63470636