Molecule SMILES: CCn1nc(nn1)C=O
Rotational constants A, B, C (GHz): 5.08857, 0.9331, 0.83627
Dipole moment mu (Debye): 5.7064
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1347.237
Zero-point vibrational energy (Hartree): 0.11272
Internal energy at 0 K (Hartree): -450.123622
Internal energy at 298.15 K (Hartree): -450.115348
Enthalpy at 298.15 K (Hartree): -450.114404
Free energy at 298.15 K (Hartree): -450.157825
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1465.153821357
Atomization energy at 298.15 K (kcal/mol): -1473.292613087
Atomization enthalpy at 298.15 K (kcal/mol): -1481.589537085
Atomization free energy at 298.15 K (kcal/mol): -1362.871109375