Molecule SMILES: COC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.91015, 1.2493, 0.99958
Dipole moment mu (Debye): 5.0149
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1151.5241
Zero-point vibrational energy (Hartree): 0.125571
Internal energy at 0 K (Hartree): -434.008798
Internal energy at 298.15 K (Hartree): -434.001119
Enthalpy at 298.15 K (Hartree): -434.000175
Free energy at 298.15 K (Hartree): -434.041641
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1541.704899285
Atomization energy at 298.15 K (kcal/mol): -1551.1062391231
Atomization enthalpy at 298.15 K (kcal/mol): -1559.996159126
Atomization free energy at 298.15 K (kcal/mol): -1432.1914010961