Molecule SMILES: CCn1ccnc1C=O
Rotational constants A, B, C (GHz): 2.10046, 1.62591, 0.98506
Dipole moment mu (Debye): 6.4507
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1188.8902
Zero-point vibrational energy (Hartree): 0.136756
Internal energy at 0 K (Hartree): -418.055243
Internal energy at 298.15 K (Hartree): -418.046845
Enthalpy at 298.15 K (Hartree): -418.045901
Free energy at 298.15 K (Hartree): -418.088792
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1719.453726134
Atomization energy at 298.15 K (kcal/mol): -1729.2930672541
Atomization enthalpy at 298.15 K (kcal/mol): -1738.775983262
Atomization free energy at 298.15 K (kcal/mol): -1604.005875332