Molecule SMILES: O=C1CC2CC3CN2C13
Rotational constants A, B, C (GHz): 3.25619, 1.70169, 1.5262
Dipole moment mu (Debye): 2.932
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 920.2025
Zero-point vibrational energy (Hartree): 0.151417
Internal energy at 0 K (Hartree): -401.942793
Internal energy at 298.15 K (Hartree): -401.936521
Enthalpy at 298.15 K (Hartree): -401.935576
Free energy at 298.15 K (Hartree): -401.973268
Heat capacity at 298.15 K (cal/mol K): 26.587
Atomization energy at 0 K (kcal/mol): -1797.4945104281
Atomization energy at 298.15 K (kcal/mol): -1809.5571159351
Atomization enthalpy at 298.15 K (kcal/mol): -1819.632400439
Atomization free energy at 298.15 K (kcal/mol): -1673.740322993