Molecule SMILES: CC12C3C4OC1C4C23C
Rotational constants A, B, C (GHz): 2.66671, 1.89827, 1.42612
Dipole moment mu (Debye): 1.9857
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 980.2712
Zero-point vibrational energy (Hartree): 0.158978
Internal energy at 0 K (Hartree): -385.817622
Internal energy at 298.15 K (Hartree): -385.809975
Enthalpy at 298.15 K (Hartree): -385.80903
Free energy at 298.15 K (Hartree): -385.84928
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1867.552752733
Atomization energy at 298.15 K (kcal/mol): -1879.6417136181
Atomization enthalpy at 298.15 K (kcal/mol): -1890.309994127
Atomization free energy at 298.15 K (kcal/mol): -1738.1635344781