Molecule SMILES: C1C2C3OC3C3CC2C13
Rotational constants A, B, C (GHz): 2.76274, 2.17737, 1.75168
Dipole moment mu (Debye): 1.8586
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 859.3996
Zero-point vibrational energy (Hartree): 0.163182
Internal energy at 0 K (Hartree): -385.838847
Internal energy at 298.15 K (Hartree): -385.832876
Enthalpy at 298.15 K (Hartree): -385.831931
Free energy at 298.15 K (Hartree): -385.868702
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1880.871631258
Atomization energy at 298.15 K (kcal/mol): -1894.012297227
Atomization enthalpy at 298.15 K (kcal/mol): -1904.680577736
Atomization free energy at 298.15 K (kcal/mol): -1750.351014276