Molecule SMILES: OC1C2C=CCN2C1=N
Rotational constants A, B, C (GHz): 2.53592, 1.84311, 1.32473
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 978.3357
Zero-point vibrational energy (Hartree): 0.138259
Internal energy at 0 K (Hartree): -417.996906
Internal energy at 298.15 K (Hartree): -417.989507
Enthalpy at 298.15 K (Hartree): -417.988563
Free energy at 298.15 K (Hartree): -418.028741
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1682.8467336011
Atomization energy at 298.15 K (kcal/mol): -1693.312956212
Atomization enthalpy at 298.15 K (kcal/mol): -1702.79587222
Atomization free energy at 298.15 K (kcal/mol): -1566.3233323731