Molecule SMILES: CC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.52468, 1.86141, 1.64338
Dipole moment mu (Debye): 2.1657
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 841.0388
Zero-point vibrational energy (Hartree): 0.155385
Internal energy at 0 K (Hartree): -347.750031
Internal energy at 298.15 K (Hartree): -347.743582
Enthalpy at 298.15 K (Hartree): -347.742638
Free energy at 298.15 K (Hartree): -347.780379
Heat capacity at 298.15 K (cal/mol K): 26.261
Atomization energy at 0 K (kcal/mol): -1728.986842862
Atomization energy at 298.15 K (kcal/mol): -1740.9383792761
Atomization enthalpy at 298.15 K (kcal/mol): -1751.014918798
Atomization free energy at 298.15 K (kcal/mol): -1607.902706222