Molecule SMILES: C1NC11C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.1661, 1.88438, 1.5316
Dipole moment mu (Debye): 1.4262
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 885.6211
Zero-point vibrational energy (Hartree): 0.139232
Internal energy at 0 K (Hartree): -417.909069
Internal energy at 298.15 K (Hartree): -417.902831
Enthalpy at 298.15 K (Hartree): -417.901887
Free energy at 298.15 K (Hartree): -417.939477
Heat capacity at 298.15 K (cal/mol K): 26.241
Atomization energy at 0 K (kcal/mol): -1627.728225568
Atomization energy at 298.15 K (kcal/mol): -1638.922986128
Atomization enthalpy at 298.15 K (kcal/mol): -1648.405902136
Atomization free energy at 298.15 K (kcal/mol): -1510.309368997