Molecule SMILES: CC(=O)C1C2CN2C1=O
Rotational constants A, B, C (GHz): 2.60293, 1.5775, 1.12643
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1071.0152
Zero-point vibrational energy (Hartree): 0.122562
Internal energy at 0 K (Hartree): -437.882563
Internal energy at 298.15 K (Hartree): -437.874212
Enthalpy at 298.15 K (Hartree): -437.873268
Free energy at 298.15 K (Hartree): -437.916073
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1623.3664105091
Atomization energy at 298.15 K (kcal/mol): -1632.3466918081
Atomization enthalpy at 298.15 K (kcal/mol): -1641.236611811
Atomization free energy at 298.15 K (kcal/mol): -1514.6316509891