Molecule SMILES: CN1C(=O)CCNC1=O
Rotational constants A, B, C (GHz): 2.20433, 1.92856, 1.06666
Dipole moment mu (Debye): 3.3329
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1085.5389
Zero-point vibrational energy (Hartree): 0.138152
Internal energy at 0 K (Hartree): -455.236516
Internal energy at 298.15 K (Hartree): -455.228107
Enthalpy at 298.15 K (Hartree): -455.227163
Free energy at 298.15 K (Hartree): -455.270051
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1696.528312328
Atomization energy at 298.15 K (kcal/mol): -1706.36012334
Atomization enthalpy at 298.15 K (kcal/mol): -1715.843039348
Atomization free energy at 298.15 K (kcal/mol): -1580.815652728