Molecule SMILES: C(CO)C(=O)NCC#N
Rotational constants A, B, C (GHz): 5.02805, 0.60342, 0.57432
Dipole moment mu (Debye): 3.6983
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1867.0036
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -455.179531
Internal energy at 298.15 K (Hartree): -455.169254
Enthalpy at 298.15 K (Hartree): -455.16831
Free energy at 298.15 K (Hartree): -455.21747
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1660.769711963
Atomization energy at 298.15 K (kcal/mol): -1669.429336163
Atomization enthalpy at 298.15 K (kcal/mol): -1678.912252171
Atomization free energy at 298.15 K (kcal/mol): -1547.820601999