Molecule SMILES: NCC(O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.19255, 1.34821, 1.12176
Dipole moment mu (Debye): 3.0469
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1155.4835
Zero-point vibrational energy (Hartree): 0.134853
Internal energy at 0 K (Hartree): -455.111555
Internal energy at 298.15 K (Hartree): -455.102154
Enthalpy at 298.15 K (Hartree): -455.10121
Free energy at 298.15 K (Hartree): -455.145877
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1618.114160179
Atomization energy at 298.15 K (kcal/mol): -1627.323482263
Atomization enthalpy at 298.15 K (kcal/mol): -1636.806398271
Atomization free energy at 298.15 K (kcal/mol): -1502.895350162