Molecule SMILES: CC12OC=NC1C1NC21
Rotational constants A, B, C (GHz): 2.38631, 2.22772, 1.63377
Dipole moment mu (Debye): 3.1196
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 885.1706
Zero-point vibrational energy (Hartree): 0.137511
Internal energy at 0 K (Hartree): -417.972883
Internal energy at 298.15 K (Hartree): -417.965881
Enthalpy at 298.15 K (Hartree): -417.964937
Free energy at 298.15 K (Hartree): -418.003875
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1667.7720848941
Atomization energy at 298.15 K (kcal/mol): -1678.4874285781
Atomization enthalpy at 298.15 K (kcal/mol): -1687.970344586
Atomization free energy at 298.15 K (kcal/mol): -1550.719693579