Molecule SMILES: CCC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 2.95876, 1.32509, 0.92556
Dipole moment mu (Debye): 4.0576
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1225.2454
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -434.048112
Internal energy at 298.15 K (Hartree): -434.039784
Enthalpy at 298.15 K (Hartree): -434.03884
Free energy at 298.15 K (Hartree): -434.082114
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1566.374788111
Atomization energy at 298.15 K (kcal/mol): -1575.368874608
Atomization enthalpy at 298.15 K (kcal/mol): -1584.258794611
Atomization free energy at 298.15 K (kcal/mol): -1457.588572853