Molecule SMILES: O=CNC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.02572, 1.09973, 1.03797
Dipole moment mu (Debye): 3.9419
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1173.6492
Zero-point vibrational energy (Hartree): 0.136695
Internal energy at 0 K (Hartree): -417.925152
Internal energy at 298.15 K (Hartree): -417.917494
Enthalpy at 298.15 K (Hartree): -417.91655
Free energy at 298.15 K (Hartree): -417.958053
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1637.8204528151
Atomization energy at 298.15 K (kcal/mol): -1648.124150595
Atomization enthalpy at 298.15 K (kcal/mol): -1657.607066603
Atomization free energy at 298.15 K (kcal/mol): -1521.965976181