Molecule SMILES: O=CCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.18517, 0.95062, 0.88366
Dipole moment mu (Debye): 4.5144
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1323.4856
Zero-point vibrational energy (Hartree): 0.146544
Internal energy at 0 K (Hartree): -401.854589
Internal energy at 298.15 K (Hartree): -401.846504
Enthalpy at 298.15 K (Hartree): -401.84556
Free energy at 298.15 K (Hartree): -401.888694
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1742.145706592
Atomization energy at 298.15 K (kcal/mol): -1753.070638282
Atomization enthalpy at 298.15 K (kcal/mol): -1763.146550295
Atomization free energy at 298.15 K (kcal/mol): -1620.6693768271