Molecule SMILES: O=C1CC(C1)C1CCO1
Rotational constants A, B, C (GHz): 4.26137, 0.93386, 0.92431
Dipole moment mu (Debye): 4.0221
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1325.5322
Zero-point vibrational energy (Hartree): 0.158676
Internal energy at 0 K (Hartree): -423.015348
Internal energy at 298.15 K (Hartree): -423.006951
Enthalpy at 298.15 K (Hartree): -423.006006
Free energy at 298.15 K (Hartree): -423.049282
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1854.9517445041
Atomization energy at 298.15 K (kcal/mol): -1866.5694461301
Atomization enthalpy at 298.15 K (kcal/mol): -1877.237726639
Atomization free energy at 298.15 K (kcal/mol): -1726.734713061