Molecule SMILES: O=C1NC=C2CNC12
Rotational constants A, B, C (GHz): 4.173, 2.08612, 1.48967
Dipole moment mu (Debye): 3.1777
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 801.1623
Zero-point vibrational energy (Hartree): 0.10978
Internal energy at 0 K (Hartree): -378.702847
Internal energy at 298.15 K (Hartree): -378.696585
Enthalpy at 298.15 K (Hartree): -378.695641
Free energy at 298.15 K (Hartree): -378.733173
Heat capacity at 298.15 K (cal/mol K): 24.195
Atomization energy at 0 K (kcal/mol): -1402.512735432
Atomization energy at 298.15 K (kcal/mol): -1411.026150035
Atomization enthalpy at 298.15 K (kcal/mol): -1418.730705537
Atomization free energy at 298.15 K (kcal/mol): -1307.5405033