Molecule SMILES: COC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.87186, 1.28696, 1.02007
Dipole moment mu (Debye): 3.0002
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1136.6808
Zero-point vibrational energy (Hartree): 0.126158
Internal energy at 0 K (Hartree): -434.032804
Internal energy at 298.15 K (Hartree): -434.0251
Enthalpy at 298.15 K (Hartree): -434.024156
Free energy at 298.15 K (Hartree): -434.065812
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1556.768880339
Atomization energy at 298.15 K (kcal/mol): -1566.154532452
Atomization enthalpy at 298.15 K (kcal/mol): -1575.044452455
Atomization free energy at 298.15 K (kcal/mol): -1447.358921135