Molecule SMILES: C1NC11C2COCC1N2
Rotational constants A, B, C (GHz): 2.78103, 1.60832, 1.53001
Dipole moment mu (Debye): 1.5991
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 972.9261
Zero-point vibrational energy (Hartree): 0.162525
Internal energy at 0 K (Hartree): -419.1392
Internal energy at 298.15 K (Hartree): -419.131982
Enthalpy at 298.15 K (Hartree): -419.131038
Free energy at 298.15 K (Hartree): -419.170602
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1771.7948793331
Atomization energy at 298.15 K (kcal/mol): -1784.151786561
Atomization enthalpy at 298.15 K (kcal/mol): -1794.820694579
Atomization free energy at 298.15 K (kcal/mol): -1641.628804936