Molecule SMILES: CC12OC3C4CC1C2C34
Rotational constants A, B, C (GHz): 3.16976, 1.86332, 1.63225
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 909.7671
Zero-point vibrational energy (Hartree): 0.161892
Internal energy at 0 K (Hartree): -385.887736
Internal energy at 298.15 K (Hartree): -385.881066
Enthalpy at 298.15 K (Hartree): -385.880122
Free energy at 298.15 K (Hartree): -385.918287
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1911.5499187591
Atomization energy at 298.15 K (kcal/mol): -1924.251955937
Atomization enthalpy at 298.15 K (kcal/mol): -1934.920863955
Atomization free energy at 298.15 K (kcal/mol): -1781.466048041