Molecule SMILES: CC1OCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.66927, 1.76739, 1.40222
Dipole moment mu (Debye): 1.3328
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1020.1986
Zero-point vibrational energy (Hartree): 0.185139
Internal energy at 0 K (Hartree): -387.07075
Internal energy at 298.15 K (Hartree): -387.063297
Enthalpy at 298.15 K (Hartree): -387.062353
Free energy at 298.15 K (Hartree): -387.102247
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -2026.050230971
Atomization energy at 298.15 K (kcal/mol): -2040.03803409
Atomization enthalpy at 298.15 K (kcal/mol): -2051.892934118
Atomization free energy at 298.15 K (kcal/mol): -1883.189021995