Molecule SMILES: CCC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 3.5063, 1.14844, 0.92105
Dipole moment mu (Debye): 2.9623
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1259.032
Zero-point vibrational energy (Hartree): 0.123009
Internal energy at 0 K (Hartree): -434.033946
Internal energy at 298.15 K (Hartree): -434.025504
Enthalpy at 298.15 K (Hartree): -434.02456
Free energy at 298.15 K (Hartree): -434.06755
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1557.4854956171
Atomization energy at 298.15 K (kcal/mol): -1566.4080460881
Atomization enthalpy at 298.15 K (kcal/mol): -1575.2979660911
Atomization free energy at 298.15 K (kcal/mol): -1448.449531777