Molecule SMILES: OC12C3C4C1CN=C2N34
Rotational constants A, B, C (GHz): 2.54771, 2.45616, 1.82219
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 792.6336
Zero-point vibrational energy (Hartree): 0.112768
Internal energy at 0 K (Hartree): -416.652927
Internal energy at 298.15 K (Hartree): -416.64657
Enthalpy at 298.15 K (Hartree): -416.645626
Free energy at 298.15 K (Hartree): -416.683126
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1467.339435204
Atomization energy at 298.15 K (kcal/mol): -1476.682416705
Atomization enthalpy at 298.15 K (kcal/mol): -1484.979340703
Atomization free energy at 298.15 K (kcal/mol): -1363.1603910241