Molecule SMILES: CC12OC1C1CCC21
Rotational constants A, B, C (GHz): 4.159, 1.93125, 1.71867
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 838.0898
Zero-point vibrational energy (Hartree): 0.153903
Internal energy at 0 K (Hartree): -347.751859
Internal energy at 298.15 K (Hartree): -347.744871
Enthalpy at 298.15 K (Hartree): -347.743927
Free energy at 298.15 K (Hartree): -347.782614
Heat capacity at 298.15 K (cal/mol K): 27.854
Atomization energy at 0 K (kcal/mol): -1730.1339293141
Atomization energy at 298.15 K (kcal/mol): -1741.747238377
Atomization enthalpy at 298.15 K (kcal/mol): -1751.823777899
Atomization free energy at 298.15 K (kcal/mol): -1609.305188837