Molecule SMILES: O=C1NC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.3949, 1.68751, 1.25511
Dipole moment mu (Debye): 4.0431
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 957.3972
Zero-point vibrational energy (Hartree): 0.115013
Internal energy at 0 K (Hartree): -416.793862
Internal energy at 298.15 K (Hartree): -416.787153
Enthalpy at 298.15 K (Hartree): -416.786209
Free energy at 298.15 K (Hartree): -416.824919
Heat capacity at 298.15 K (cal/mol K): 26.702
Atomization energy at 0 K (kcal/mol): -1555.777416119
Atomization energy at 298.15 K (kcal/mol): -1564.899514452
Atomization enthalpy at 298.15 K (kcal/mol): -1573.19643845
Atomization free energy at 298.15 K (kcal/mol): -1452.1367746611