Molecule SMILES: c1cnc(cn1)C=O
Rotational constants A, B, C (GHz): 5.65047, 1.62069, 1.25945
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 873.3862
Zero-point vibrational energy (Hartree): 0.085655
Internal energy at 0 K (Hartree): -377.56982
Internal energy at 298.15 K (Hartree): -377.563653
Enthalpy at 298.15 K (Hartree): -377.562709
Free energy at 298.15 K (Hartree): -377.600464
Heat capacity at 298.15 K (cal/mol K): 22.098
Atomization energy at 0 K (kcal/mol): -1319.379715603
Atomization energy at 298.15 K (kcal/mol): -1326.175638073
Atomization enthalpy at 298.15 K (kcal/mol): -1332.694201565
Atomization free energy at 298.15 K (kcal/mol): -1237.977993105