Molecule SMILES: Cc1cn(c(=O)[nH]1)C
Rotational constants A, B, C (GHz): 3.99727, 1.7185, 1.22023
Dipole moment mu (Debye): 3.7903
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 976.0876
Zero-point vibrational energy (Hartree): 0.131097
Internal energy at 0 K (Hartree): -379.990605
Internal energy at 298.15 K (Hartree): -379.982449
Enthalpy at 298.15 K (Hartree): -379.981505
Free energy at 298.15 K (Hartree): -380.022981
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1582.74085034
Atomization energy at 298.15 K (kcal/mol): -1591.842868385
Atomization enthalpy at 298.15 K (kcal/mol): -1600.733415897
Atomization free energy at 298.15 K (kcal/mol): -1475.684049886