Molecule SMILES: CC12OC3CC1C1C3C21
Rotational constants A, B, C (GHz): 2.79732, 2.08933, 1.85127
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 863.5709
Zero-point vibrational energy (Hartree): 0.161967
Internal energy at 0 K (Hartree): -385.876845
Internal energy at 298.15 K (Hartree): -385.870464
Enthalpy at 298.15 K (Hartree): -385.86952
Free energy at 298.15 K (Hartree): -385.907069
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1904.7157182401
Atomization energy at 298.15 K (kcal/mol): -1917.5991055191
Atomization enthalpy at 298.15 K (kcal/mol): -1928.268013537
Atomization free energy at 298.15 K (kcal/mol): -1774.426652079