Molecule SMILES: Cc1ncn(n1)C(=O)C
Rotational constants A, B, C (GHz): 4.03382, 1.15433, 0.90753
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1247.7165
Zero-point vibrational energy (Hartree): 0.124149
Internal energy at 0 K (Hartree): -434.134052
Internal energy at 298.15 K (Hartree): -434.125461
Enthalpy at 298.15 K (Hartree): -434.124517
Free energy at 298.15 K (Hartree): -434.167863
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1620.302911571
Atomization energy at 298.15 K (kcal/mol): -1629.131963201
Atomization enthalpy at 298.15 K (kcal/mol): -1638.0218832041
Atomization free energy at 298.15 K (kcal/mol): -1511.3968420941