Molecule SMILES: CCC1=CCN=COC1
Rotational constants A, B, C (GHz): 3.25758, 1.13332, 0.92075
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1319.3424
Zero-point vibrational energy (Hartree): 0.171988
Internal energy at 0 K (Hartree): -403.15208
Internal energy at 298.15 K (Hartree): -403.143215
Enthalpy at 298.15 K (Hartree): -403.142271
Free energy at 298.15 K (Hartree): -403.185958
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1928.4813665971
Atomization energy at 298.15 K (kcal/mol): -1940.6939467551
Atomization enthalpy at 298.15 K (kcal/mol): -1951.955850778
Atomization free energy at 298.15 K (kcal/mol): -1793.4916305171