Molecule SMILES: c1ncn(n1)CC=O
Rotational constants A, B, C (GHz): 7.04821, 1.19379, 1.09837
Dipole moment mu (Debye): 1.4955
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1013.3341
Zero-point vibrational energy (Hartree): 0.096464
Internal energy at 0 K (Hartree): -394.804469
Internal energy at 298.15 K (Hartree): -394.797408
Enthalpy at 298.15 K (Hartree): -394.796464
Free energy at 298.15 K (Hartree): -394.83817
Heat capacity at 298.15 K (cal/mol K): 23.612
Atomization energy at 0 K (kcal/mol): -1317.677283686
Atomization energy at 298.15 K (kcal/mol): -1324.800138345
Atomization enthalpy at 298.15 K (kcal/mol): -1331.911697842
Atomization free energy at 298.15 K (kcal/mol): -1231.200268396