Molecule SMILES: c1nc2n(n1)CCC=C2
Rotational constants A, B, C (GHz): 3.71488, 1.67082, 1.18459
Dipole moment mu (Debye): 3.6733
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 990.3482
Zero-point vibrational energy (Hartree): 0.12942
Internal energy at 0 K (Hartree): -396.978338
Internal energy at 298.15 K (Hartree): -396.971861
Enthalpy at 298.15 K (Hartree): -396.970916
Free energy at 298.15 K (Hartree): -397.00921
Heat capacity at 298.15 K (cal/mol K): 25.44
Atomization energy at 0 K (kcal/mol): -1659.266827908
Atomization energy at 298.15 K (kcal/mol): -1669.423061073
Atomization enthalpy at 298.15 K (kcal/mol): -1678.312353567
Atomization free energy at 298.15 K (kcal/mol): -1548.772533152