Molecule SMILES: C(CO)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.12302, 1.25247, 0.92684
Dipole moment mu (Debye): 4.5315
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1212.6393
Zero-point vibrational energy (Hartree): 0.137971
Internal energy at 0 K (Hartree): -451.320168
Internal energy at 298.15 K (Hartree): -451.311695
Enthalpy at 298.15 K (Hartree): -451.310751
Free energy at 298.15 K (Hartree): -451.353594
Heat capacity at 298.15 K (cal/mol K): 31.793
Atomization energy at 0 K (kcal/mol): -1588.1455853571
Atomization energy at 298.15 K (kcal/mol): -1597.936608284
Atomization enthalpy at 298.15 K (kcal/mol): -1607.419524292
Atomization free energy at 298.15 K (kcal/mol): -1472.00433711