Molecule SMILES: CCC1(OC1C)C1CC1
Rotational constants A, B, C (GHz): 2.13977, 1.37411, 0.99198
Dipole moment mu (Debye): 1.7324
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1326.6724
Zero-point vibrational energy (Hartree): 0.204015
Internal energy at 0 K (Hartree): -388.271376
Internal energy at 298.15 K (Hartree): -388.261289
Enthalpy at 298.15 K (Hartree): -388.260345
Free energy at 298.15 K (Hartree): -388.306456
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -2151.602231691
Atomization energy at 298.15 K (kcal/mol): -2165.714281592
Atomization enthalpy at 298.15 K (kcal/mol): -2178.75517363
Atomization free energy at 298.15 K (kcal/mol): -1997.61842569