Molecule SMILES: OC1CCC2=C1NC=N2
Rotational constants A, B, C (GHz): 2.97989, 1.59651, 1.13619
Dipole moment mu (Debye): 1.9919
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1052.6912
Zero-point vibrational energy (Hartree): 0.139725
Internal energy at 0 K (Hartree): -418.047578
Internal energy at 298.15 K (Hartree): -418.040198
Enthalpy at 298.15 K (Hartree): -418.039253
Free energy at 298.15 K (Hartree): -418.079599
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1714.6438696491
Atomization energy at 298.15 K (kcal/mol): -1725.1220149311
Atomization enthalpy at 298.15 K (kcal/mol): -1734.60430343
Atomization free energy at 298.15 K (kcal/mol): -1598.237185095