Molecule SMILES: CC12NC1COC2=N
Rotational constants A, B, C (GHz): 2.76921, 2.6827, 1.61424
Dipole moment mu (Debye): 3.5381
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 814.1372
Zero-point vibrational energy (Hartree): 0.132085
Internal energy at 0 K (Hartree): -379.918059
Internal energy at 298.15 K (Hartree): -379.910999
Enthalpy at 298.15 K (Hartree): -379.910055
Free energy at 298.15 K (Hartree): -379.949073
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1537.2175824261
Atomization energy at 298.15 K (kcal/mol): -1547.007350335
Atomization enthalpy at 298.15 K (kcal/mol): -1555.897897847
Atomization free energy at 298.15 K (kcal/mol): -1429.306114714