Molecule SMILES: CC1OC1C1CCC1
Rotational constants A, B, C (GHz): 4.45159, 1.2145, 1.07349
Dipole moment mu (Debye): 1.7937
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1170.8759
Zero-point vibrational energy (Hartree): 0.176867
Internal energy at 0 K (Hartree): -348.978295
Internal energy at 298.15 K (Hartree): -348.969967
Enthalpy at 298.15 K (Hartree): -348.969023
Free energy at 298.15 K (Hartree): -349.011681
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1871.881937324
Atomization energy at 298.15 K (kcal/mol): -1884.431489815
Atomization enthalpy at 298.15 K (kcal/mol): -1895.694021347
Atomization free energy at 298.15 K (kcal/mol): -1739.333211254