Molecule SMILES: CCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.47092, 1.59574, 1.54967
Dipole moment mu (Debye): 1.8678
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 910.3924
Zero-point vibrational energy (Hartree): 0.153914
Internal energy at 0 K (Hartree): -347.738541
Internal energy at 298.15 K (Hartree): -347.731422
Enthalpy at 298.15 K (Hartree): -347.730478
Free energy at 298.15 K (Hartree): -347.769906
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1721.776764452
Atomization energy at 298.15 K (kcal/mol): -1733.3078698361
Atomization enthalpy at 298.15 K (kcal/mol): -1743.384409358
Atomization free energy at 298.15 K (kcal/mol): -1601.3308044651