Molecule SMILES: O=C1NC2C3CCN3C12
Rotational constants A, B, C (GHz): 2.9721, 1.72946, 1.52351
Dipole moment mu (Debye): 3.66
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 917.1048
Zero-point vibrational energy (Hartree): 0.138377
Internal energy at 0 K (Hartree): -417.967487
Internal energy at 298.15 K (Hartree): -417.960626
Enthalpy at 298.15 K (Hartree): -417.959682
Free energy at 298.15 K (Hartree): -417.99879
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1664.38604633
Atomization energy at 298.15 K (kcal/mol): -1675.1898687831
Atomization enthalpy at 298.15 K (kcal/mol): -1684.672784791
Atomization free energy at 298.15 K (kcal/mol): -1547.528810314