Molecule SMILES: C1C2OC3(CC=CC3)C12
Rotational constants A, B, C (GHz): 4.05523, 1.33204, 1.21576
Dipole moment mu (Debye): 1.5952
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1073.8941
Zero-point vibrational energy (Hartree): 0.159982
Internal energy at 0 K (Hartree): -385.858778
Internal energy at 298.15 K (Hartree): -385.851418
Enthalpy at 298.15 K (Hartree): -385.850473
Free energy at 298.15 K (Hartree): -385.890727
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1893.378513137
Atomization energy at 298.15 K (kcal/mol): -1905.647569105
Atomization enthalpy at 298.15 K (kcal/mol): -1916.315849614
Atomization free energy at 298.15 K (kcal/mol): -1764.171900001