Molecule SMILES: CCC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.42744, 1.13717, 0.90988
Dipole moment mu (Debye): 6.3721
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1297.8348
Zero-point vibrational energy (Hartree): 0.150023
Internal energy at 0 K (Hartree): -398.177549
Internal energy at 298.15 K (Hartree): -398.169101
Enthalpy at 298.15 K (Hartree): -398.168157
Free energy at 298.15 K (Hartree): -398.211061
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1783.930903393
Atomization energy at 298.15 K (kcal/mol): -1794.6274218071
Atomization enthalpy at 298.15 K (kcal/mol): -1804.70333382
Atomization free energy at 298.15 K (kcal/mol): -1661.722270625