Molecule SMILES: CCC1OC1C1CC1
Rotational constants A, B, C (GHz): 4.99757, 1.04669, 0.96615
Dipole moment mu (Debye): 1.7902
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1290.4519
Zero-point vibrational energy (Hartree): 0.176214
Internal energy at 0 K (Hartree): -348.976177
Internal energy at 298.15 K (Hartree): -348.9675
Enthalpy at 298.15 K (Hartree): -348.966555
Free energy at 298.15 K (Hartree): -349.010063
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1870.552873262
Atomization energy at 298.15 K (kcal/mol): -1882.883425112
Atomization enthalpy at 298.15 K (kcal/mol): -1894.145329135
Atomization free energy at 298.15 K (kcal/mol): -1738.317901692