Molecule SMILES: Cc1cnccc(=O)n1
Rotational constants A, B, C (GHz): 2.43736, 1.74004, 1.12678
Dipole moment mu (Debye): 3.7361
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1060.0571
Zero-point vibrational energy (Hartree): 0.112722
Internal energy at 0 K (Hartree): -416.838449
Internal energy at 298.15 K (Hartree): -416.830654
Enthalpy at 298.15 K (Hartree): -416.82971
Free energy at 298.15 K (Hartree): -416.870913
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1583.7561599021
Atomization energy at 298.15 K (kcal/mol): -1592.196783461
Atomization enthalpy at 298.15 K (kcal/mol): -1600.493707459
Atomization free energy at 298.15 K (kcal/mol): -1480.998423607