Molecule SMILES: CCn1ccncc1=O
Rotational constants A, B, C (GHz): 2.93355, 1.48083, 1.06682
Dipole moment mu (Debye): 4.0305
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1121.438
Zero-point vibrational energy (Hartree): 0.137915
Internal energy at 0 K (Hartree): -418.069033
Internal energy at 298.15 K (Hartree): -418.061126
Enthalpy at 298.15 K (Hartree): -418.060182
Free energy at 298.15 K (Hartree): -418.101804
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1728.107075244
Atomization energy at 298.15 K (kcal/mol): -1738.254523283
Atomization enthalpy at 298.15 K (kcal/mol): -1747.737439291
Atomization free energy at 298.15 K (kcal/mol): -1612.17102244