Molecule SMILES: Cc1cncncc1=O
Rotational constants A, B, C (GHz): 2.70376, 1.70211, 1.0876
Dipole moment mu (Debye): 1.5743
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1056.9507
Zero-point vibrational energy (Hartree): 0.113126
Internal energy at 0 K (Hartree): -416.835115
Internal energy at 298.15 K (Hartree): -416.827307
Enthalpy at 298.15 K (Hartree): -416.826363
Free energy at 298.15 K (Hartree): -416.867648
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1581.664044896
Atomization energy at 298.15 K (kcal/mol): -1590.0965108381
Atomization enthalpy at 298.15 K (kcal/mol): -1598.393434836
Atomization free energy at 298.15 K (kcal/mol): -1478.949606722