Molecule SMILES: CC12CCC1CC1OC21
Rotational constants A, B, C (GHz): 2.34487, 1.79491, 1.57587
Dipole moment mu (Debye): 1.7654
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1000.2309
Zero-point vibrational energy (Hartree): 0.183979
Internal energy at 0 K (Hartree): -387.081969
Internal energy at 298.15 K (Hartree): -387.074219
Enthalpy at 298.15 K (Hartree): -387.073275
Free energy at 298.15 K (Hartree): -387.113654
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -2033.0902544421
Atomization energy at 298.15 K (kcal/mol): -2046.8916873881
Atomization enthalpy at 298.15 K (kcal/mol): -2058.746587416
Atomization free energy at 298.15 K (kcal/mol): -1890.3470171581