Molecule SMILES: COCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.24449, 0.83115, 0.69858
Dipole moment mu (Debye): 6.7411
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1579.1187
Zero-point vibrational energy (Hartree): 0.134225
Internal energy at 0 K (Hartree): -418.019479
Internal energy at 298.15 K (Hartree): -418.009431
Enthalpy at 298.15 K (Hartree): -418.008487
Free energy at 298.15 K (Hartree): -418.055775
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1697.0114942581
Atomization energy at 298.15 K (kcal/mol): -1705.815445528
Atomization enthalpy at 298.15 K (kcal/mol): -1715.298361536
Atomization free energy at 298.15 K (kcal/mol): -1583.287410679