Molecule SMILES: CC12C3C4C1C(C2O)N34
Rotational constants A, B, C (GHz): 2.87225, 1.967, 1.48195
Dipole moment mu (Debye): 0.8697
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 917.6147
Zero-point vibrational energy (Hartree): 0.148122
Internal energy at 0 K (Hartree): -401.856231
Internal energy at 298.15 K (Hartree): -401.848977
Enthalpy at 298.15 K (Hartree): -401.848033
Free energy at 298.15 K (Hartree): -401.887371
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1743.1760763701
Atomization energy at 298.15 K (kcal/mol): -1754.6224680391
Atomization enthalpy at 298.15 K (kcal/mol): -1764.698380052
Atomization free energy at 298.15 K (kcal/mol): -1619.8391824201