Molecule SMILES: N=C1OC2CCCC12
Rotational constants A, B, C (GHz): 3.73241, 2.02204, 1.65201
Dipole moment mu (Debye): 2.783
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 826.6563
Zero-point vibrational energy (Hartree): 0.145123
Internal energy at 0 K (Hartree): -363.885804
Internal energy at 298.15 K (Hartree): -363.879297
Enthalpy at 298.15 K (Hartree): -363.878353
Free energy at 298.15 K (Hartree): -363.916443
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1665.581450975
Atomization energy at 298.15 K (kcal/mol): -1676.607411614
Atomization enthalpy at 298.15 K (kcal/mol): -1686.090955131
Atomization free energy at 298.15 K (kcal/mol): -1551.057293421