Molecule SMILES: C1C2CC3C4OCC13C24
Rotational constants A, B, C (GHz): 3.4234, 1.93686, 1.64304
Dipole moment mu (Debye): 1.8139
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 874.3792
Zero-point vibrational energy (Hartree): 0.163598
Internal energy at 0 K (Hartree): -385.837928
Internal energy at 298.15 K (Hartree): -385.832068
Enthalpy at 298.15 K (Hartree): -385.831124
Free energy at 298.15 K (Hartree): -385.867677
Heat capacity at 298.15 K (cal/mol K): 26.204
Atomization energy at 0 K (kcal/mol): -1880.294950487
Atomization energy at 298.15 K (kcal/mol): -1893.5052699551
Atomization enthalpy at 298.15 K (kcal/mol): -1904.174177973
Atomization free energy at 298.15 K (kcal/mol): -1749.7078175511