Molecule SMILES: COCC1CC2CC12
Rotational constants A, B, C (GHz): 5.44405, 1.09467, 1.03419
Dipole moment mu (Debye): 0.8437
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1213.0118
Zero-point vibrational energy (Hartree): 0.177211
Internal energy at 0 K (Hartree): -348.960462
Internal energy at 298.15 K (Hartree): -348.952258
Enthalpy at 298.15 K (Hartree): -348.951314
Free energy at 298.15 K (Hartree): -348.993469
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1860.691569327
Atomization energy at 298.15 K (kcal/mol): -1873.318932934
Atomization enthalpy at 298.15 K (kcal/mol): -1884.581464466
Atomization free energy at 298.15 K (kcal/mol): -1727.905017346