Molecule SMILES: CN(C=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.5666, 1.13672, 0.99897
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1220.3149
Zero-point vibrational energy (Hartree): 0.159852
Internal energy at 0 K (Hartree): -419.149353
Internal energy at 298.15 K (Hartree): -419.14086
Enthalpy at 298.15 K (Hartree): -419.139915
Free energy at 298.15 K (Hartree): -419.183303
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1778.1659782101
Atomization energy at 298.15 K (kcal/mol): -1789.722811463
Atomization enthalpy at 298.15 K (kcal/mol): -1800.391091972
Atomization free energy at 298.15 K (kcal/mol): -1649.598796745