Molecule SMILES: C(CC#N)COC(=O)N
Rotational constants A, B, C (GHz): 7.04074, 0.52385, 0.4921
Dipole moment mu (Debye): 3.4964
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 2075.2701
Zero-point vibrational energy (Hartree): 0.135094
Internal energy at 0 K (Hartree): -455.207911
Internal energy at 298.15 K (Hartree): -455.197878
Enthalpy at 298.15 K (Hartree): -455.196933
Free energy at 298.15 K (Hartree): -455.244842
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1678.5784173831
Atomization energy at 298.15 K (kcal/mol): -1687.391153779
Atomization enthalpy at 298.15 K (kcal/mol): -1696.873442278
Atomization free energy at 298.15 K (kcal/mol): -1564.996778347