Molecule SMILES: Cc1ccncc1C=O
Rotational constants A, B, C (GHz): 2.48949, 1.59592, 0.97838
Dipole moment mu (Debye): 4.2635
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1148.0823
Zero-point vibrational energy (Hartree): 0.125526
Internal energy at 0 K (Hartree): -400.824314
Internal energy at 298.15 K (Hartree): -400.81643
Enthalpy at 298.15 K (Hartree): -400.815486
Free energy at 298.15 K (Hartree): -400.856956
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1723.4904915311
Atomization energy at 298.15 K (kcal/mol): -1732.7644470421
Atomization enthalpy at 298.15 K (kcal/mol): -1741.654367045
Atomization free energy at 298.15 K (kcal/mol): -1614.4670778711