Molecule SMILES: O=CC12CN1C(=O)NC2
Rotational constants A, B, C (GHz): 3.74244, 1.25052, 1.09938
Dipole moment mu (Debye): 3.2861
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1074.6762
Zero-point vibrational energy (Hartree): 0.113312
Internal energy at 0 K (Hartree): -453.969422
Internal energy at 298.15 K (Hartree): -453.961768
Enthalpy at 298.15 K (Hartree): -453.960824
Free energy at 298.15 K (Hartree): -454.001896
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1529.2670433961
Atomization energy at 298.15 K (kcal/mol): -1537.795518215
Atomization enthalpy at 298.15 K (kcal/mol): -1546.092442213
Atomization free energy at 298.15 K (kcal/mol): -1426.259558519