Molecule SMILES: COC12CC3C(C13)C2C
Rotational constants A, B, C (GHz): 2.45742, 1.66161, 1.30429
Dipole moment mu (Debye): 0.8312
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1081.4449
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -387.031869
Internal energy at 298.15 K (Hartree): -387.023257
Enthalpy at 298.15 K (Hartree): -387.022313
Free energy at 298.15 K (Hartree): -387.064954
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -2001.652053542
Atomization energy at 298.15 K (kcal/mol): -2014.91257373
Atomization enthalpy at 298.15 K (kcal/mol): -2026.767473758
Atomization free energy at 298.15 K (kcal/mol): -1859.787328858