Molecule SMILES: C1CC23OC4CC2C4C13
Rotational constants A, B, C (GHz): 3.61302, 1.73595, 1.62723
Dipole moment mu (Debye): 1.3617
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 905.9904
Zero-point vibrational energy (Hartree): 0.161884
Internal energy at 0 K (Hartree): -385.804565
Internal energy at 298.15 K (Hartree): -385.798401
Enthalpy at 298.15 K (Hartree): -385.797457
Free energy at 298.15 K (Hartree): -385.834573
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1859.3593677201
Atomization energy at 298.15 K (kcal/mol): -1872.378924452
Atomization enthalpy at 298.15 K (kcal/mol): -1883.04783247
Atomization free energy at 298.15 K (kcal/mol): -1728.934759615