Molecule SMILES: CC(=O)Cc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.90487, 0.99285, 0.84078
Dipole moment mu (Debye): 4.1265
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1322.0279
Zero-point vibrational energy (Hartree): 0.125162
Internal energy at 0 K (Hartree): -434.12058
Internal energy at 298.15 K (Hartree): -434.112283
Enthalpy at 298.15 K (Hartree): -434.111339
Free energy at 298.15 K (Hartree): -434.15472
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1611.8491103231
Atomization energy at 298.15 K (kcal/mol): -1620.8626495991
Atomization enthalpy at 298.15 K (kcal/mol): -1629.752569602
Atomization free energy at 298.15 K (kcal/mol): -1503.1494913071