Molecule SMILES: CC(=O)c1ncn(n1)C
Rotational constants A, B, C (GHz): 4.23086, 1.10079, 0.8831
Dipole moment mu (Debye): 5.0497
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1283.2541
Zero-point vibrational energy (Hartree): 0.12435
Internal energy at 0 K (Hartree): -434.114414
Internal energy at 298.15 K (Hartree): -434.105677
Enthalpy at 298.15 K (Hartree): -434.104733
Free energy at 298.15 K (Hartree): -434.14879
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1607.979889829
Atomization energy at 298.15 K (kcal/mol): -1616.717325145
Atomization enthalpy at 298.15 K (kcal/mol): -1625.607245148
Atomization free energy at 298.15 K (kcal/mol): -1499.428362937