Molecule SMILES: NC(=O)C12CC3CN1C23
Rotational constants A, B, C (GHz): 3.68769, 1.41659, 1.17073
Dipole moment mu (Debye): 3.033
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1047.2503
Zero-point vibrational energy (Hartree): 0.137655
Internal energy at 0 K (Hartree): -417.976739
Internal energy at 298.15 K (Hartree): -417.969286
Enthalpy at 298.15 K (Hartree): -417.968341
Free energy at 298.15 K (Hartree): -418.008748
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1670.1917595981
Atomization energy at 298.15 K (kcal/mol): -1680.624096723
Atomization enthalpy at 298.15 K (kcal/mol): -1690.106385222
Atomization free energy at 298.15 K (kcal/mol): -1553.777544936