Molecule SMILES: C1CC2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 3.54141, 1.87999, 1.63365
Dipole moment mu (Debye): 1.8178
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 877.7443
Zero-point vibrational energy (Hartree): 0.163947
Internal energy at 0 K (Hartree): -385.864548
Internal energy at 298.15 K (Hartree): -385.858697
Enthalpy at 298.15 K (Hartree): -385.857752
Free energy at 298.15 K (Hartree): -385.8945
Heat capacity at 298.15 K (cal/mol K): 25.711
Atomization energy at 0 K (kcal/mol): -1896.9992400671
Atomization energy at 298.15 K (kcal/mol): -1910.2152071161
Atomization enthalpy at 298.15 K (kcal/mol): -1920.883487625
Atomization free energy at 298.15 K (kcal/mol): -1766.539491458