Molecule SMILES: C1C(=O)OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.43326, 1.45914, 1.05938
Dipole moment mu (Debye): 2.8557
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.3263
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1060.339
Zero-point vibrational energy (Hartree): 0.064639
Internal energy at 0 K (Hartree): -451.569056
Internal energy at 298.15 K (Hartree): -451.561389
Enthalpy at 298.15 K (Hartree): -451.560445
Free energy at 298.15 K (Hartree): -451.601787
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1278.7190149301
Atomization energy at 298.15 K (kcal/mol): -1283.6851211561
Atomization enthalpy at 298.15 K (kcal/mol): -1289.6100611341
Atomization free energy at 298.15 K (kcal/mol): -1202.61472341