Molecule SMILES: C1CN1C1CCC11CO1
Rotational constants A, B, C (GHz): 2.88839, 1.31397, 1.07374
Dipole moment mu (Debye): 2.7193
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1186.1017
Zero-point vibrational energy (Hartree): 0.170829
Internal energy at 0 K (Hartree): -403.076939
Internal energy at 298.15 K (Hartree): -403.068616
Enthalpy at 298.15 K (Hartree): -403.067671
Free energy at 298.15 K (Hartree): -403.1102
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1881.329712828
Atomization energy at 298.15 K (kcal/mol): -1893.8824028641
Atomization enthalpy at 298.15 K (kcal/mol): -1905.143679378
Atomization free energy at 298.15 K (kcal/mol): -1745.9528036951