Molecule SMILES: C1CC2C3OC3C12
Rotational constants A, B, C (GHz): 5.12238, 2.97645, 2.74518
Dipole moment mu (Debye): 1.702
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 575.082
Zero-point vibrational energy (Hartree): 0.126418
Internal energy at 0 K (Hartree): -308.45231
Internal energy at 298.15 K (Hartree): -308.446957
Enthalpy at 298.15 K (Hartree): -308.446012
Free energy at 298.15 K (Hartree): -308.481126
Heat capacity at 298.15 K (cal/mol K): 21.665
Atomization energy at 0 K (kcal/mol): -1446.354906735
Atomization energy at 298.15 K (kcal/mol): -1456.327907272
Atomization enthalpy at 298.15 K (kcal/mol): -1464.625458779
Atomization free energy at 298.15 K (kcal/mol): -1346.8075064841