Molecule SMILES: CC1CN2C1=NOC2=N
Rotational constants A, B, C (GHz): 3.74799, 1.33094, 1.04628
Dipole moment mu (Debye): 4.5933
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1125.3638
Zero-point vibrational energy (Hartree): 0.125155
Internal energy at 0 K (Hartree): -434.025268
Internal energy at 298.15 K (Hartree): -434.017497
Enthalpy at 298.15 K (Hartree): -434.016553
Free energy at 298.15 K (Hartree): -434.057916
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1552.039972515
Atomization energy at 298.15 K (kcal/mol): -1561.383581525
Atomization enthalpy at 298.15 K (kcal/mol): -1570.273501528
Atomization free energy at 298.15 K (kcal/mol): -1442.404110071