Molecule SMILES: Cc1cn(c(=O)n1C)C
Rotational constants A, B, C (GHz): 2.55877, 1.56757, 0.99021
Dipole moment mu (Debye): 3.5854
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1207.3979
Zero-point vibrational energy (Hartree): 0.158993
Internal energy at 0 K (Hartree): -419.277653
Internal energy at 298.15 K (Hartree): -419.267942
Enthalpy at 298.15 K (Hartree): -419.266998
Free energy at 298.15 K (Hartree): -419.312124
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1858.67538291
Atomization energy at 298.15 K (kcal/mol): -1869.467910201
Atomization enthalpy at 298.15 K (kcal/mol): -1880.136818219
Atomization free energy at 298.15 K (kcal/mol): -1730.435133634