Molecule SMILES: CC12OC1C(=N)NC2=N
Rotational constants A, B, C (GHz): 2.77337, 1.63936, 1.16496
Dipole moment mu (Debye): 2.4136
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1045.0442
Zero-point vibrational energy (Hartree): 0.125049
Internal energy at 0 K (Hartree): -434.077238
Internal energy at 298.15 K (Hartree): -434.06932
Enthalpy at 298.15 K (Hartree): -434.068376
Free energy at 298.15 K (Hartree): -434.10946
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1584.6516152451
Atomization energy at 298.15 K (kcal/mol): -1593.9029804321
Atomization enthalpy at 298.15 K (kcal/mol): -1602.792900435
Atomization free energy at 298.15 K (kcal/mol): -1474.7484339671