Molecule SMILES: CC1OC2=NCC3C1N23
Rotational constants A, B, C (GHz): 2.9743, 1.81655, 1.70791
Dipole moment mu (Debye): 3.436
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 884.168
Zero-point vibrational energy (Hartree): 0.137982
Internal energy at 0 K (Hartree): -417.946551
Internal energy at 298.15 K (Hartree): -417.939783
Enthalpy at 298.15 K (Hartree): -417.938839
Free energy at 298.15 K (Hartree): -417.977471
Heat capacity at 298.15 K (cal/mol K): 27.246
Atomization energy at 0 K (kcal/mol): -1651.248517906
Atomization energy at 298.15 K (kcal/mol): -1662.110698696
Atomization enthalpy at 298.15 K (kcal/mol): -1671.593614704
Atomization free energy at 298.15 K (kcal/mol): -1534.150945943