Molecule SMILES: Cc1cn[nH]c1C(=O)C
Rotational constants A, B, C (GHz): 2.57133, 1.54314, 0.97601
Dipole moment mu (Debye): 1.7733
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1175.2783
Zero-point vibrational energy (Hartree): 0.13602
Internal energy at 0 K (Hartree): -418.060568
Internal energy at 298.15 K (Hartree): -418.051639
Enthalpy at 298.15 K (Hartree): -418.050695
Free energy at 298.15 K (Hartree): -418.094735
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1722.7952115591
Atomization energy at 298.15 K (kcal/mol): -1732.3013454001
Atomization enthalpy at 298.15 K (kcal/mol): -1741.784261408
Atomization free energy at 298.15 K (kcal/mol): -1607.7351613191